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Comparing the compression behavior of the antiperovskites CePt3Si, CePt3B, and YPt3B from combined X-ray diffraction experiments and density functional theory

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https://zenodo.org/record/12528776
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DFT data for the paper: Comparing the compression behavior of the antiperovskites CePt3Si, CePt3B, and YPt3B from combined X-ray diffraction experiments and density functional theory Emma Ehrenreich-Petersen (a) , Morten B. Nielsen (a,b) , Davide Ceresoli (c), Martin Ottesen (a) , Paraskevas Parisiades (d) , Martin Bremholm (a)(a) Department of Chemistry and iNANO, Aarhus University, Langelandsgade 140, 8000, Aarhus C, Denmark(b) Danish Technological Institute, Kongsvang Allé 29, 8000, Aarhus C, Denmark(c) Consiglio Nazionale delle Ricerche - Istituto di Scienze e Tecnologie Chimiche “G. Natta” (CNR-SCITEC), via Golgi 19, 20133, Milano, Italy(d) Sorbonne Université, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, CNRS/MNHN/IRD (UMR 7590), 4 Place Jussieu, 75005, Paris, France
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2024-06-25
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