Dataset of B2-structured ternary alloys for magnetic moment, Curie temperature, and spin polarization calculated by KKR-CPA (AkaiKKR)

To collect the data of magnetic ternary alloys with B2 structure, we made high-throughput ab initio calculations—density functional theory (DFT) calculations based on Green’s function—using the Korringa–Kohn–Rostoker coherent-potential approximation (KKR-CPA) method implemented in the AkaiKKR software.
The B2 crystal structure is shown in Figure 1(a) in "description.docx", comprising two different sites denoted as X and Y in red and blue, respectively. The X and Y sites are populated by elements from the red and blue regions of the periodic table, respectively, as illustrated in Figure 1(b) in "description.docx". X sites are populated by one or two elements selected from {Li, Mg, Ti, V, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Cd, Ir, Pt, and Au}, while Y sites are populated by one or two elements selected from {Li, Be, B, Mg, Al, Si, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Y, Zr, Nb, Mo, Ru, Ag, In, Sn, Sb, Hf, Ta, W, Pt, and Pb}. One of these sites is disordered and contains two elements (atom1 and atom2 in the csv file), whereas the other site contains one element (atom3 in the csv file). This study only considers ternary alloys containing either Fe, Co, or Ni elements and thus comprises a dataset of approximately 17,000 magnetic ternary alloys.