High-Throughput Computational Screening and Thermodynamic Benchmarking of 311 Crystalline Candidates and Polymorphs via Autonomous AI and CHGNet

## Overview (Version 1.1.0 Update)This repository contains the crystallographic structures (`.cif`), quantum-mechanical structural relaxation data, theoretical application dossiers, and thermodynamic phase-stability benchmarks for **311 crystalline solid-state candidates and structural polymorphs** screened computationally. The computational pipeline couples an automated generative LLM exploration engine (constrained by Shannon ionic radii and crystallographic valence balance) with UC Berkeley's **CHGNet** (Crystal Hamiltonian Graph Neural Network) universal potential for quantum structural relaxation, PyMatGen for symmetry and space group classification, and the **Materials Project (MP-API v0.88+)** for thermodynamic convex-hull benchmarking. The repository contains **311 distinct crystalline structures** representing **304 unique chemical stoichiometries** (including 7 distinct structural polymorphs). The thermodynamic phase-stability benchmark categorizes all 304 unique chemical compositions into three synthesis regimes: 47 (Regime 1) + 78 (Regime 2) + 179 (Regime 3) = 304 unique stoichiometries (311 total crystallographic polymorphs). ### Scope and Target Scientific DomainsThe 311 validated candidates span 8 advanced technological domains:1. Ultra-High Temperature Ceramics (UHTCs) & Aerospace Shielding (carbides, nitrides, borides of Hf, Ta, Zr, W, Ti).2. Phase Change Materials (PCMs) & Neuromorphic Computing (chalcogenide architectures with Sb, Bi, Te, Se, In, Sc).3. Quantum Photonics & Non-Linear Optical Crystals (NLO).4. Energy Storage & All-Solid-State Battery Electrolytes (Li, Na, Sc halophosphates and chloro-oxides).5. Unconventional Superconductivity Candidates (low-dimensional chalcogenides and pnictides).6. High-Entropy Alloys (HEAs) with extreme radiation tolerance.7. Quantum 2D Topology & Spintronics.8. Phonon-Engineered Thermoelectrics. ### Validation CriteriaEvery crystal structure in this repository satisfied strict stability and geometric thresholds:- Maximum residual interatomic force: < 0.15 eV/Å (fully relaxed local minimum).- Cohesion energy per atom: strongly negative (< -1.2 eV/atom).- Volume relaxation deviation threshold: within realistic physical bounds (< 40%).- Thermodynamic Phase-Stability Benchmark: Rigorously cross-referenced against the full chemical phase diagrams of the **Materials Project** to calculate formation energies (ΔHf) and distance to the convex hull (E_hull).- **Structural Polymorphs vs. Unprecedented Compositions:** While the vast majority of candidates represent unprecedented chemical compositions, several entries (e.g., AgSnSe2, Sn(BiTe2)2, InAgSe2, Te3As2, BiSb) match compositions already cataloged in the Materials Project. In these instances, our calculations stabilized novel metastable crystal polymorphs distinct from ground-state structures in MP, as evidenced by their positive distance to the hull (E_hull > 0 meV/atom).- **Symmetry and Space Group Assignment:** Initial hypotheses were constructed with explicit atomic site coordinates under P1 space group symmetry to avoid crystallographic occupancy collisions during generative AI proposal. Following CHGNet relaxation, structures were analyzed with PyMatGen SpacegroupAnalyzer. While several candidates relaxed into high-symmetry cubic, tetragonal, or orthorhombic space groups (e.g., P6/mmm, Pmmm, C2/m, Cm), candidates retaining P1 symmetry reflect either genuine low-symmetry coordinating networks (common in complex quaternary PCMs and chalcogenides) or sub-angstrom numerical relaxation offsets within the default tolerance (symprec = 0.01 Å). ### Why Metastability Matters in Functional SemiconductorsIn solid-state physics and semiconductor engineering, **thermodynamic ground-state stability (E_hull = 0) is not the sole indicator of functional utility**. Many of the most technologically critical materials—including diamond, wurtzite GaN, phase-change memory alloys (Ge-Sb-Te), halide perovskites (α-CsPbI3), and layered 2D dichalcogenides—are **metastable phases** kinetically trapped under ambient conditions (*Sun et al., Science 2016*). For instance, Phase-Change Materials (PCMs) require low kinetic barriers between metastable crystalline and amorphous phases to enable ultrafast electronic switching. Similarly, narrow-bandgap optoelectronic semiconductors and topological insulators frequently reside in metastable thermodynamic windows readily accessible via non-equilibrium thin-film deposition (MBE, Sputtering, CVD, or Rapid Thermal Annealing). Rather than discarding metastable candidates, **this dataset preserves all 311 materials**, categorizing each candidate into one of three experimentally actionable **Synthesis & Stability Regimes** based on ground-truth data from the **Materials Project**. ### Summary of the Three Synthesis Regimes- **Regime 1: Equilibrium & High-Viability Ground States (E_hull ≤ 50 meV/atom):** **47 materials** (16 on the convex hull + 31 within thermal fluctuation range; synthesizable via standard solid-state reactions and bulk melt cooling).- **Regime 2: Kinetically Trapped Functional Semiconductors (50 < E_hull ≤ 150 meV/atom):** **78 materials** (Encompasses 76.7% of all PCMs and 67.7% of quantum topological phases; accessible via thin-film deposition, magnetron sputtering, MBE, CVD, or hydrothermal synthesis).- **Regime 3: High-Energy Metastable Architectures (E_hull > 150 meV/atom):** **179 materials** (Metastable phases requiring extreme non-equilibrium conditions, diamond anvil cells, or substrate epitaxial pinning). --- ## 1. Regime 1: Equilibrium & High-Viability Ground States (E_hull ≤ 50 meV/atom)Compounds with direct bulk synthesizability and ground-state stability: | Formula | Target Design Domain (Heuristic) | Space Group | ΔHf (eV/at) | E_hull (meV/at) | Stability State / Competing Phases || :--- | :--- | :--- | :--- | :--- | :--- || **TiTe5Mo** | Green Quantum Catalysis & Solar Conversion | C2 | -0.664 | **0.0** | Stable (Convex Hull Ground State) || **TiB6W** | Ultra-High Temperature Ceramics (UHTCs) & Aerospace Shielding | P6/mmm | -0.594 | **0.0** | Stable (Convex Hull Ground State) || **ZrTi(TeBr)2** | Green Quantum Catalysis & Solar Conversion | Pmm2 | -1.424 | **0.0** | Stable (Convex Hull Ground State) || **TaCrMoW** | High-Entropy Alloys (HEAs) & Radiation Tolerance | Pmmm | -0.188 | **0.0** | Stable (Convex Hull Ground State) || **ScGeSbTe6** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.595 | **0.0** | Stable (Convex Hull Ground State) || **ScInAgSn** | Phase Change Materials (PCMs) & Neuromorphic Computing | Pmmm | -0.412 | **0.0** | Stable (Convex Hull Ground State) || **SnBiAs** | Quantum 2D Topology & Spintronics | Cm | -0.062 | **0.0** | Stable (Convex Hull Ground State) || **GaBiCl8** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P-42m | -1.250 | **0.0** | Stable (Convex Hull Ground State) || **SnSbTe5** | Phase Change Materials (PCMs) & Neuromorphic Computing | C2 | -0.385 | **0.0** | Stable (Convex Hull Ground State) || **TaMo** | High-Entropy Alloys (HEAs) & Radiation Tolerance | Pm-3m | -0.259 | **0.0** | Stable (Convex Hull Ground State) || **SnBiSb** | Thermoelectrics & Phonon Engineering | Cm | -0.128 | **0.0** | Stable (Convex Hull Ground State) || **InBiSbBr8** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -1.142 | **0.0** | Stable (Convex Hull Ground State) || **Zr(SBr)2** | Energy Storage & Solid-State Batteries | C2/m | -1.562 | **0.0** | Stable (Convex Hull Ground State) || **Ge(BiTe3)2** | Quantum 2D Topology & Spintronics | Cm | -0.392 | **0.0** | Stable (Convex Hull Ground State) || **GeBiTe4** | Quantum 2D Topology & Spintronics | Cm | -0.314 | **0.0** | Stable (Convex Hull Ground State) || **SbAsSe6** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -0.306 | **0.0** | Stable (Convex Hull Ground State) || **SnSbI2** | Thermoelectrics & Phonon Engineering | P1 | -0.552 | **6.2** | 25.0% Sb + 75.0% SnI2 (mp-27194)... || **InBiI4** | Phase Change Materials (PCMs) & Neuromorphic Computing | P2/m | -0.722 | **7.5** | 66.7% BiI3 (mp-22849) + 33.3% InI (mp-23202)... || **GeBi2(SbSe3)2** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.541 | **8.2** | 18.2% GeSe (mp-700) + 45.5% Bi2Se3 (mp-541837... || **Rb(NiSb)6** | Unconventional Superconductivity | P1 | -0.365 | **8.5** | 14.4% Ni5Sb2 (mp-2409) + 13.8% Rb5Sb4 (mp-121... || **Ge2SbTe2AsSe2** | Quantum 2D Topology & Spintronics | P1 | -0.378 | **12.5** | 37.5% GeAsSe (mp-29249) + 12.5% GeTe (mp-938)... || **InSnTe4** | Phase Change Materials (PCMs) & Neuromorphic Computing | Cmmm | -0.457 | **13.2** | 58.3% In2Te5 (mp-1197742) + 33.3% SnTe (mp-18... || **SnGeP2** | Quantum 2D Topology & Spintronics | P1 | -0.009 | **14.2** | 50.0% GeP (mp-1095275) + 6.2% P + 43.8% Sn4P3... || **AgSnSe2** | Thermoelectrics & Phonon Engineering | P1 | -0.508 | **16.6** | 100.0% AgSnSe2 (mp-1229011)... || **BiAsP** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | 0.019 | **18.8** | 33.3% Bi + 33.3% As + 33.3% P... || **GeBi4As5** | Phase Change Materials (PCMs) & Neuromorphic Computing | Amm2 | 0.002 | **20.3** | 30.0% GeAs2 (mp-17524) + 30.0% As + 40.0% Bi... || **CsTaNiSe3** | Unconventional Superconductivity | P1 | -1.037 | **21.4** | 12.5% Cs2Ni3Se4 (mp-14336) + 11.1% TaNi3 (mp-... || **Sn(BiTe2)2** | Quantum 2D Topology & Spintronics | P1 | -0.474 | **22.9** | 100.0% Sn(BiTe2)2 (mp-38605)... || **CdInGaI8** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -0.776 | **23.1** | 36.4% GaI3 (mp-30954) + 36.4% InI3 (mp-567789... || **Sc(GeSb)4** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.221 | **24.1** | 33.3% Sb + 44.4% Ge + 22.2% ScSb (mp-549)... || **Sn2Bi4Te3** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.279 | **33.9** | 25.9% Sn(BiTe2)2 (mp-38605) + 37.0% Bi + 37.0... || **Bi2Te** | Quantum 2D Topology & Spintronics | P-3m1 | -0.239 | **35.7** | 77.8% Bi4Te3 (mp-28229) + 22.2% Bi... || **Sn(SbSe2)2** | Phase Change Materials (PCMs) & Neuromorphic Computing | C2/m | -0.539 | **37.1** | 71.4% Sb2Se3 (mp-2160) + 28.6% SnSe (mp-691)... || **ZnInI4** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P-1 | -0.782 | **37.5** | 50.0% InI2 (mp-29312) + 50.0% ZnI2 (mp-27161)... || **ScAgGeTe5** | Phase Change Materials (PCMs) & Neuromorphic Computing | Cm | -0.635 | **37.7** | 6.2% AgTe (mp-568761) + 37.5% AgTe3 (mp-28246... || **Sn2Bi4Te7Se4** | Quantum 2D Topology & Spintronics | P1 | -0.481 | **38.5** | 13.7% Sn(BiTe2)2 (mp-38605) + 49.0% Bi2Te3 (m... || **GeSbAs2** | Quantum 2D Topology & Spintronics | P2/c | -0.006 | **40.9** | 75.0% GeAs2 (mp-17524) + 25.0% Sb... || **SnGeTeSe2** | Quantum 2D Topology & Spintronics | Pm | -0.505 | **41.5** | 60.0% GeSe2 (mp-540625) + 40.0% SnTe (mp-1883... || **Te(AsI3)2** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -0.386 | **41.8** | 88.9% AsI3 (mp-23218) + 11.1% Te... || **InBiTe4** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -0.466 | **41.9** | 58.3% In2Te5 (mp-1197742) + 41.7% Bi2Te3 (mp-... || **InSbSe2** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -0.571 | **42.5** | 62.5% In2Se3 (mp-612740) + 20.8% Sb2Se3 (mp-2... || **BiSbSe3** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.562 | **42.5** | 50.0% Bi2Se3 (mp-541837) + 50.0% Sb2Se3 (mp-2... || **Sn2Te2P** | Quantum 2D Topology & Spintronics | Pm | -0.355 | **42.7** | 20.0% P + 80.0% SnTe (mp-1883)... || **Cu2SnI4** | Thermoelectrics & Phonon Engineering | C2/m | -0.471 | **44.5** | 42.9% SnI2 (mp-27194) + 57.1% CuI (mp-570081)... || **BaSeI4** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P222 | -1.073 | **45.0** | 50.0% SeI2 (mp-861871) + 50.0% BaI2 (mp-23260... || **Bi4PbSe8** | Quantum 2D Topology & Spintronics | P1 | -0.616 | **45.5** | 23.1% PbSe2 (mp-982261) + 76.9% Bi2Se3 (mp-54... || **SnBiSbSe6** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.521 | **46.2** | 33.3% BiSe2 (mp-1095302) + 33.3% SnSe2 (mp-66... | --- ## 2. Regime 2: Kinetically Trapped Functional Semiconductors (50 < E_hull ≤ 150 meV/atom)Functional phase-change alloys, thermoelectric crystals, and topological semiconductors suitable for thin-film, vapor deposition, and kinetic trapping: | Formula | Target Design Domain (Heuristic) | Space Group | ΔHf (eV/at) | E_hull (meV/at) | Competing Phases (Materials Project) || :--- | :--- | :--- | :--- | :--- | :--- || **Bi2As2H3** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | 0.050 | **50.2** | 28.6% Bi + 28.6% As + 42.9% H... || **Ag(SnTe)2** | Phase Change Materials (PCMs) & Neuromorphic Computing | P-1 | -0.348 | **50.2** | 80.0% SnTe (mp-1883) + 20.0% Ag... || **GeBiSbAs** | Quantum 2D Topology & Spintronics | Pmm2 | -0.030 | **50.9** | 50.0% BiSb (mp-1227290) + 50.0% GeAs (mp-9548)... || **ScGe2SbTe4** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.606 | **52.5** | 31.2% Sb2Te3 (mp-1201) + 25.0% GeTe (mp-938) + 31.... || **InAgSe2** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.603 | **52.7** | 100.0% InAgSe2 (mp-20554)... || **Zr(SeBr)4** | Green Quantum Catalysis & Solar Conversion | Cmm2 | -0.941 | **54.8** | 55.6% ZrBr4 (mp-1207486) + 44.4% Se... || **BiTe2As** | Quantum 2D Topology & Spintronics | P1 | -0.253 | **56.3** | 20.8% Te3As2 (mp-484) + 62.5% Bi2Te3 (mp-34202) + ... || **InGeSbTe** | Phase Change Materials (PCMs) & Neuromorphic Computing | Cm | -0.215 | **61.7** | 18.4% Sb16Te3 (mp-640862) + 37.6% In7Te10 (mp-6693... || **Te3As2** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | 0.048 | **63.2** | 100.0% Te3As2 (mp-484)... || **AgSbSe2Cl** | Thermoelectrics & Phonon Engineering | P1 | -0.569 | **65.0** | 26.7% Ag2Se (mp-568936) + 13.3% AgSe5 (mp-1101086)... || **Ta(SbSe)3** | Unconventional Superconductivity | P1 | -0.549 | **65.1** | 23.8% Sb2Se3 (mp-2160) + 33.3% Sb + 42.9% TaSe2 (m... || **In(TeSe)2** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.441 | **65.5** | 23.1% In2Se3 (mp-612740) + 37.7% In2Te5 (mp-119774... || **AgSbTe** | Thermoelectrics & Phonon Engineering | Cm | -0.153 | **70.5** | 44.4% Ag3Sb (mp-16240) + 55.6% Sb2Te3 (mp-1201)... || **W(SBr)3** | Green Quantum Catalysis & Solar Conversion | P1 | -0.673 | **70.8** | 34.3% WSBr4 (mp-561582) + 25.7% WS2 (mp-9813) + 40... || **HfTaNbWC** | High-Entropy Alloys (HEAs) & Radiation Tolerance | P4mm | -0.409 | **71.2** | 30.0% HfW2 (mp-1400) + 30.0% Ta2C (mp-7088) + 20.0... || **InBiSe2** | Quantum 2D Topology & Spintronics | P-4m2 | -0.580 | **72.2** | 41.7% Bi2Se3 (mp-541837) + 8.3% Bi + 50.0% InSe (m... || **InSnSe4** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.588 | **73.0** | 41.7% In2Se3 (mp-612740) + 50.0% SnSe2 (mp-665) + ... || **Ag(SbTe2)2** | Thermoelectrics & Phonon Engineering | P1 | -0.274 | **73.3** | 71.4% Sb2Te3 (mp-1201) + 28.6% AgTe (mp-568761)... || **TaTiVMoN** | High-Entropy Alloys (HEAs) & Radiation Tolerance | P2_1 | -0.768 | **73.5** | 13.3% VMo (mp-1216323) + 26.7% TaMo (mp-1217895) +... || **AgBiI4** | Thermoelectrics & Phonon Engineering | P1 | -0.594 | **73.8** | 66.7% BiI3 (mp-22849) + 33.3% AgI (mp-22925)... || **AgBiSbAs3** | Thermoelectrics & Phonon Engineering | Cm | 0.040 | **74.0** | 16.7% Ag + 33.3% BiSb (mp-1227290) + 50.0% As... || **Bi4TeSe3** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -0.447 | **74.6** | 62.5% Bi2Se3 (mp-541837) + 29.2% Bi4Te3 (mp-28229)... || **BaBiAsI7** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -0.975 | **74.9** | 40.0% BiI3 (mp-22849) + 30.0% BaI2 (mp-23260) + 3.... || **Ag(BiSe2)2** | Phase Change Materials (PCMs) & Neuromorphic Computing | P4/mmm | -0.475 | **74.9** | 19.0% Ag2Se (mp-568936) + 9.5% AgSe5 (mp-1101086) ... || **ZrSeCl4O** | Green Quantum Catalysis & Solar Conversion | P1 | -1.856 | **75.1** | 45.9% Zr(SeCl6)2 (mp-570544) + 22.4% Zr(Se2Cl3)2 (... || **ScIn(AgS3)2** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.782 | **77.0** | 40.0% ScAgS2 (mp-1094066) + 40.0% InAgS2 (mp-19833... || **InAgBi** | Phase Change Materials (PCMs) & Neuromorphic Computing | I-4m2 | 0.026 | **79.9** | 44.4% InAg3 (mp-30343) + 11.1% Bi + 44.4% InBi (mp... || **SnBi(PSe4)2** | Quantum 2D Topology & Spintronics | P1 | -0.422 | **80.2** | 46.7% Bi2(PSe3)3 (mp-28975) + 5.0% BiSe2 (mp-10953... || **ScIn(GeSe4)2** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.806 | **81.2** | 54.2% Ge4Se9 (mp-680333) + 20.8% In2Se3 (mp-612740... || **AgBiTe2** | Phase Change Materials (PCMs) & Neuromorphic Computing | Cmc2_1 | -0.300 | **81.3** | 37.5% Ag2Te (mp-1592) + 62.5% Bi2Te3 (mp-34202)... || **Sn2Sb2Te5** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.354 | **84.5** | 77.8% Sn(SbTe2)2 (mp-27947) + 22.2% SnTe (mp-1883)... || **InBiAsSe** | Quantum 2D Topology & Spintronics | Cm | -0.387 | **86.4** | 41.7% Bi2Se3 (mp-541837) + 50.0% InAs (mp-20305) +... || **Ge(SbTe)2** | Quantum 2D Topology & Spintronics | P2_1 | -0.171 | **86.9** | 18.1% Sb16Te3 (mp-640862) + 61.9% Sb2Te3 (mp-1201)... || **Ga2PSe8** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -0.416 | **88.8** | 45.5% Ga2Se3 (mp-1340) + 31.8% P2Se5 (mp-28860) + ... || **In2Ag4Sn4Se7** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.467 | **90.0** | 23.5% InAgSe2 (mp-20554) + 11.8% InSe (mp-22691) +... || **ScInBiTe3** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.764 | **90.1** | 40.5% In7Te10 (mp-669311) + 2.8% Bi4Te3 (mp-28229)... || **ZnIn(ICl)2** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P-1 | -1.070 | **92.0** | 50.0% InI2 (mp-29312) + 50.0% ZnCl2 (mp-22909)... || **CuAgSe** | Thermoelectrics & Phonon Engineering | P1 | -0.159 | **94.3** | 33.3% Ag2Se (mp-568936) + 55.6% Cu3Se2 (mp-20683) ... || **Li3Y2(MgS2)4** | Energy Storage & Solid-State Batteries | P1 | -1.728 | **94.8** | 3.0% LiMg149 (mp-866755) + 8.8% Li2S (mp-1153) + 4... || **Zr(TeCl)2** | Green Quantum Catalysis & Solar Conversion | Pm | -1.505 | **96.1** | 20.0% ZrTe3 (mp-2089) + 30.0% ZrTe5 (mp-605) + 50.... || **SnBi2(PS8)2** | Quantum 2D Topology & Spintronics | P1 | -0.394 | **96.7** | 28.6% BiS2 (mp-971673) + 42.9% P2S7 (mp-1199938) +... || **BiPSe2** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -0.396 | **100.7** | 25.0% PSe (mp-28885) + 62.5% Bi2Se3 (mp-541837) + ... || **Ag2(TeSe)3** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.201 | **101.3** | 8.3% Ag2Se (mp-568936) + 50.0% AgTe3 (mp-28246) + ... || **InSb3As2** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P-1 | -0.033 | **102.0** | 33.3% SbAs (mp-1219457) + 33.3% Sb + 33.3% InAs (m... || **In(AgTe2)2** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.308 | **103.1** | 14.3% AgTe (mp-568761) + 57.1% InAgTe2 (mp-22386) ... || **Li2La2MgCl8** | Energy Storage & Solid-State Batteries | P1 | -2.321 | **103.5** | 7.7% LiMg149 (mp-866755) + 61.5% LaCl3 (mp-22896) ... || **Bi2TeSe** | Phase Change Materials (PCMs) & Neuromorphic Computing | P3m1 | -0.381 | **104.1** | 41.7% Bi2Se3 (mp-541837) + 58.3% Bi4Te3 (mp-28229)... || **ScGeBiTe** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.659 | **105.3** | 16.7% ScGe (mp-9970) + 41.7% Sc2Te3 (mp-685069) + ... || **V(NiSe2)2** | Unconventional Superconductivity | P1 | -0.627 | **105.3** | 42.9% VSe2 (mp-694) + 23.8% Ni3Se2 (mp-2056) + 33.... || **Sb2WSe4** | Quantum 2D Topology & Spintronics | P-1 | -0.524 | **106.5** | 42.9% WSe2 (mp-1821) + 9.5% Sb + 47.6% Sb2Se3 (mp-... || **ZnSbTe3** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -0.363 | **106.9** | 60.0% SbTe2 (mp-1219462) + 40.0% ZnTe (mp-2176)... || **CsNbS6** | Unconventional Superconductivity | Cm | -0.926 | **109.0** | 50.0% NbS3 (mp-1190583) + 50.0% CsS3 (mp-1188913)... || **NaScPClO4** | Energy Storage & Solid-State Batteries | P1 | -2.934 | **109.7** | 75.0% ScPO4 (mp-4200) + 25.0% NaCl (mp-22862)... || **InSb2Se2Cl3** | Quantum 2D Topology & Spintronics | P2 | -0.867 | **112.0** | 37.5% InCl2 (mp-1212122) + 41.7% Sb2Se3 (mp-2160) ... || **Bi2PPb2Se3** | Quantum 2D Topology & Spintronics | Pm | -0.425 | **112.5** | 29.2% Bi2PbSe4 (mp-675543) + 16.7% Bi + 12.5% P + ... || **BiSb** | Unconventional Superconductivity | P4/mmm | 0.012 | **112.7** | 100.0% BiSb (mp-1227290)... || **Mg2ScS3** | Energy Storage & Solid-State Batteries | P2 | -1.709 | **116.2** | 33.3% ScS (mp-1476) + 66.7% MgS (mp-1315)... || **Mg3(PS6)4** | Energy Storage & Solid-State Batteries | P1 | -0.516 | **119.4** | 29.0% MgS2 (mp-1185959) + 58.1% P2S7 (mp-1199938) ... || **SnSb2TeSe2** | Thermoelectrics & Phonon Engineering | Cmm2 | -0.361 | **119.9** | 15.1% Sb16Te3 (mp-640862) + 27.8% Sb2Se3 (mp-2160)... || **Ag6Sn3Bi2S5** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.272 | **120.4** | 37.5% Ag + 20.8% Bi2S3 (mp-22856) + 37.5% SnS (mp-... || **Ag2SbTe4** | Thermoelectrics & Phonon Engineering | Cm | -0.188 | **122.2** | 14.3% AgTe3 (mp-28246) + 35.7% Sb2Te3 (mp-1201) + ... || **InAgBiSe6** | Phase Change Materials (PCMs) & Neuromorphic Computing | P1 | -0.428 | **123.2** | 27.8% Bi2Se3 (mp-541837) + 21.6% In5AgSe8 (mp-1224... || **RbV4(BiS2)4** | Unconventional Superconductivity | P1 | -0.872 | **123.3** | 6.5% Bi2S3 (mp-22856) + 23.5% RbBiS2 (mp-30041) + ... || **Ag2RuSe4** | Thermoelectrics & Phonon Engineering | P1 | -0.336 | **124.0** | 38.1% Ag2Se (mp-568936) + 19.0% AgSe5 (mp-1101086)... || **RbTa3(Ni2Se3)2** | Unconventional Superconductivity | P1 | -0.742 | **124.6** | 5.4% Rb2Ni3Se4 (mp-18691) + 25.7% TaNi3 (mp-570491... || **TiNbMoWC4** | High-Entropy Alloys (HEAs) & Radiation Tolerance | Pmmm | -0.345 | **125.3** | 50.0% TiNbC2 (mp-1216707) + 25.0% MoC (mp-2305) + ... || **Ga(TeI2)2** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P-1 | -0.435 | **125.9** | 26.9% Ga2Te5 (mp-2371) + 59.3% GaTeI7 (mp-29541) +... || **Cs2(BiSe2)3** | Unconventional Superconductivity | Cm | -0.797 | **126.2** | 88.6% Cs2Bi4Se7 (mp-1229208) + 11.4% Cs2Se3 (mp-74... || **SbP** | Quantum 2D Topology & Spintronics | P1 | 0.126 | **126.4** | 50.0% P + 50.0% Sb... || **InAsSe2** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P1 | -0.457 | **128.1** | 62.5% In2Se3 (mp-612740) + 20.8% As2Se3 (mp-107844... || **Li2TiP(ClO)4** | Energy Storage & Solid-State Batteries | Cm | -2.272 | **129.5** | 19.4% TiCl4 (mp-30092) + 5.0% ClO2 (mp-23207) + 10... || **YZrBr5Cl** | Energy Storage & Solid-State Batteries | P1 | -1.998 | **130.7** | 33.3% YBr3 (mp-754815) + 50.0% ZrBr3 (mp-23247) + ... || **BaGa2(SeS)4** | Quantum Photonics & Non-Linear Optical Crystals (NLO) | P-1 | -0.892 | **134.0** | 55.7% Ba(GaSe2)2 (mp-7841) + 8.0% Ba(GaS2)2 (mp-84... || **Rb2V3Ni2S9** | Unconventional Superconductivity | P1 | -1.003 | **136.8** | 29.2% Ni3S4 (mp-1050) + 15.6% VS2 (mp-1013525) + 2... || **RbNbNiS3** | Unconventional Superconductivity | C2 | -1.077 | **137.7** | 37.0% Nb3NiS6 (mp-1173526) + 13.9% Ni3S2 (mp-362) ... || **Cu3AgSb2O9** | Thermoelectrics & Phonon Engineering | P2 | -1.167 | **139.3** | 26.7% CuAgO2 (mp-996975) + 60.0% Cu(SbO3)2 (mp-118... || **V2Ni3Sb2** | Unconventional Superconductivity | Pm | -0.157 | **146.4** | 24.5% V3Sb (mp-1555) + 30.6% VNi2 (mp-11531) + 44.... || **BiSbSe2O** | Thermoelectrics & Phonon Engineering | P1 | -0.862 | **146.7** | 16.7% Sb2Se3 (mp-2160) + 50.0% Bi2Se3 (mp-541837) ... | --- ## 3. High-Energy Metastable Candidates (E_hull > 150 meV/atom)The remaining 179 candidates are fully documented with their respective .cif files, scientific dossiers (informe_cientifico.md), and metadata in the repository archive for extreme-condition synthesis exploration. --- ### Dataset Contents- `materiales_validados_zenodo_v1.1.0_completo_311.zip`: Contains 311 subdirectories, each with: - `*_relajado.cif`: Standard Crystallographic Information File with equilibrium lattice parameters and atomic coordinates. - `informe_cientifico.md`: Exploratory theoretical hypothesis, coordination geometry summary, and recommended synthesis routes based on compositional analogies. - `metadatos.json`: Machine-readable metadata (energy per atom, space group, density, formula, E_hull, formation energy, and recommended synthesis regime).- `README_RESUMEN.md`: Comprehensive table listing all 311 formulas, space groups, cohesive energies, and densities.- `evaluacion_completa_materials_project_311.json`: Complete thermodynamic benchmark database of all 311 materials against the Materials Project. ### License & Collaborative Synthesis Notice- **Academic and Scientific Research:** Free to use, reproduce, benchmark, and experimentally synthesize under Creative Commons Attribution-NonCommercial 4.0 International (**CC-BY-NC 4.0**).- **Commercial Inquiries & Experimental Partnerships:** Commercial exploitation or proprietary industrial production is subject to CC-BY-NC 4.0 licensing terms. Experimental research groups, synthesis laboratories, and industry partners interested in co-authoring or testing these candidates are warmly invited to contact: [[e-mail]](mailto:[e-mail]) ### References & Methodological Attribution1. **Materials Project:** Jain, A. et al. *Commentary: The Materials Project: A materials genome approach to accelerating materials innovation.* APL Materials 1, 011002 (2013). DOI: [10.1063/1.4812323](https://doi.org/10.1063/1.4812323)2. **Metastability Scale:** Sun, W. et al. *The thermodynamic scale of inorganic crystalline metastability.* Science 354, 856–859 (2016). DOI: [10.1126/science.aaf4398](https://doi.org/10.1126/science.aaf4398)3. **CHGNet Universal Potential:** Deng, B. et al. *CHGNet as a pretrained universal neural network potential for charge-informed atomistic modeling.* Nature Machine Intelligence 5, 1031–1041 (2023). DOI: [10.1038/s42256-023-00716-3](https://doi.org/10.1038/s42256-023-00716-3)4. **PyMatGen:** Ong, S. P. et al. *Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis.* Computational Materials Science 68, 314–319 (2013). ---**Principal Author:** Juan Matías Martín Maya (Independent Researcher) **Author ORCID:** [https://orcid.org/0009-0004-2301-7603](https://orcid.org/0009-0004-2301-7603) **Official Contact:** [[e-mail]](mailto:[e-mail]) **Concept DOI (All Versions):** [https://doi.org/10.5281/zenodo.23923014](https://doi.org/10.5281/zenodo.23923014) **Version 1.1.0 DOI:** [https://doi.org/10.5281/zenodo.23952614](https://doi.org/10.5281/zenodo.23952614) **Version 1.0.0 DOI:** [https://doi.org/10.5281/zenodo.23923015](https://doi.org/10.5281/zenodo.23923015)