Crystallographic data | Sstructural stability [Footnotes] | Magnetic properties [Footnotes, magnetic units] | Methods | References | ||||||||||||||
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Materials ID | Formula | Formula units per cell | Atomic sites per cell | Crystal system | Space group [Number] | Formation energy (eV/atom) | Energy relative to convex hull (eV/atom) | Structure search | Averaged magnetic moment (μB/atom) | Magnetic polarization, Js (T) | Magnetic easy axis | Magnetic anisotropy constants: Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3) |
Curie temperature, TC (K) | Methods | References | |||
MMD-848 | Co | 24 | 24 | cubic | Fd-3m [227] | 0.198 | 0.198 | MP | 1.75 | 1.76 | . | . | . | . | . | . | DFT | mp-1072089 |
MMD-970 | ZrMn2 | 8 | 24 | cubic | Fd-3m [227] | -0.193 | 0 (stable) | MP | 0.51 | 0.41 | a | . | . | . | 0.00 | . | DFT | mp-2116 |
MMD-925 | Mn6C | 16 | 112 | cubic | Fd-3m [227] | 0.071 | 0.120 | MP | 0.49 | 0.56 | . | . | . | . | . | . | DFT | mp-1193506 |
MMD-989 | YMn2 | 8 | 24 | cubic | Fd-3m [227] | 0.155 | 0.155 | MP | 0.30 | 0.22 | . | . | . | . | . | . | DFT | mp-558 |
MMD-1033 | MnS2 | 16 | 48 | cubic | Fd-3m [227] | -0.554 | 0.015 | MP | 0.98 | 0.62 | <111> | . | . | . | -0.35 | . | DFT | mvc-34 |
MMD-1056 | Cr2Fe | 8 | 24 | cubic | Fd-3m [227] | 0.273 | 0.273 | MP | 0.58 | 0.57 | . | . | . | . | . | . | DFT | mp-1077708 |
MMD-1057 | Fe2Ni | 8 | 24 | cubic | Fd-3m [227] | 0.176 | 0.222 | MP | 1.60 | 1.61 | <111> | . | . | . | -0.00 | . | DFT | mp-1077745 |
MMD-1054 | Nb2Fe | 8 | 24 | cubic | Fd-3m [227] | 0.577 | 0.660 | MP | 0.80 | 0.54 | a | . | . | . | 0.00 | . | DFT | mp-1071283 |
MMD-1055 | FeNi2 | 8 | 24 | cubic | Fd-3m [227] | 0.107 | 0.188 | MP | 1.36 | 1.36 | <111> | . | . | . | -0.00 | . | DFT | mp-1072076 |
MMD-1058 | NbFe2 | 8 | 24 | cubic | Fd-3m [227] | -0.155 | 0 (stable) | MP | 0.83 | 0.73 | a | . | . | . | 0.00 | . | DFT | mp-1077790 |
MMD-1094 | Ti2Fe | 32 | 96 | cubic | Fd-3m [227] | -0.223 | 0.059 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1192216 |
MMD-1164 | ZrFe2 | 8 | 24 | cubic | Fd-3m [227] | -0.299 | 0 (stable) | MP | 1.03 | 0.82 | <111> | . | . | . | -0.00 | . | DFT | mp-1718 |
MMD-1161 | YFe2 | 8 | 24 | cubic | Fd-3m [227] | -0.077 | 0 (stable) | MP | 1.08 | 0.78 | <111> | . | . | . | -0.00 | . | DFT | mp-1570 |
MMD-1166 | Zr2Fe | 32 | 96 | cubic | Fd-3m [227] | -0.100 | 0.066 | MP | 0.15 | 0.09 | . | . | . | . | . | . | DFT | mp-17682 |
MMD-1195 | Fe3S4 | 8 | 56 | cubic | Fd-3m [227] | -0.354 | 0.164 | MP | 0.56 | 0.43 | . | . | . | . | . | . | DFT | mp-21515 |
MMD-1217 | AlFe2 | 8 | 24 | cubic | Fd-3m [227] | -0.110 | 0.134 | MP | 1.16 | 1.08 | a | . | . | . | 0.00 | . | DFT | mp-31184 |
MMD-1224 | ScFe2 | 8 | 24 | cubic | Fd-3m [227] | -0.282 | 0 (stable) | MP | 0.91 | 0.75 | <111> | . | . | . | -0.00 | . | DFT | mp-540 |
MMD-1293 | FeS2 | 16 | 48 | cubic | Fd-3m [227] | -0.284 | 0.244 | MP | 0.61 | 0.43 | . | . | . | . | . | . | DFT | mvc-11411 |
MMD-1340 | Zr2Co | 32 | 96 | cubic | Fd-3m [227] | -0.203 | 0.064 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1191437 |
MMD-1338 | Ti2Co | 32 | 96 | cubic | Fd-3m [227] | -0.286 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1191331 |
MMD-1371 | YCo2 | 8 | 24 | cubic | Fd-3m [227] | -0.179 | 0 (stable) | MP | 0.62 | 0.47 | <111> | . | . | . | -0.01 | . | DFT | mp-1294 |
MMD-1384 | Co3Se4 | 8 | 56 | cubic | Fd-3m [227] | -0.279 | 0 (stable) | MP | 0.08 | 0.06 | . | . | . | . | . | . | DFT | mp-20456 |
MMD-1454 | CoSe2 | 16 | 48 | cubic | Fd-3m [227] | -0.264 | 0.030 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mvc-11438 |
MMD-1431 | NbCo2 | 8 | 24 | cubic | Fd-3m [227] | -0.168 | 0.013 | MP | 0.17 | 0.15 | . | . | . | . | . | . | DFT | mp-670 |
MMD-1412 | Ti2Co | 8 | 24 | cubic | Fd-3m [227] | 0.443 | 0.730 | MP | 0.37 | 0.29 | . | . | . | . | . | . | DFT | mp-30566 |
MMD-1453 | CoS2 | 16 | 48 | cubic | Fd-3m [227] | -0.282 | 0.086 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mvc-11244 |
MMD-1404 | ScCo2 | 8 | 24 | cubic | Fd-3m [227] | -0.352 | 0 (stable) | MP | 0.59 | 0.51 | <111> | . | . | . | -0.00 | . | DFT | mp-253 |
MMD-1457 | YNi2 | 8 | 24 | cubic | Fd-3m [227] | -0.425 | 0.004 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1019 |
MMD-1460 | Ni3S4 | 8 | 56 | cubic | Fd-3m [227] | -0.384 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1050 |
MMD-1480 | Ni3Se4 | 8 | 56 | cubic | Fd-3m [227] | -0.304 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1120781 |
MMD-1435 | TiCo2 | 8 | 24 | cubic | Fd-3m [227] | -0.314 | 0.003 | MP | 0.27 | 0.26 | . | . | . | . | . | . | DFT | mp-695 |
MMD-1465 | NbNi2 | 8 | 24 | cubic | Fd-3m [227] | -0.198 | 0.084 | MP | 0.24 | 0.22 | <111> | . | . | . | -0.00 | . | DFT | mp-1077429 |
MMD-1445 | Co3S4 | 8 | 56 | cubic | Fd-3m [227] | -0.453 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-943 |
MMD-1444 | ZrCo2 | 8 | 24 | cubic | Fd-3m [227] | -0.328 | 0 (stable) | MP | 0.14 | 0.12 | . | . | . | . | . | . | DFT | mp-929 |
MMD-1516 | Y4Ni | 8 | 40 | cubic | Fd-3m [227] | 0.242 | 0.436 | MP | 0.08 | 0.03 | . | . | . | . | . | . | DFT | mp-1207883 |
MMD-1622 | Nb5Ni | 16 | 96 | cubic | Fd-3m [227] | 0.127 | 0.203 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-669699 |
MMD-1692 | Zr3N4 | 8 | 56 | cubic | Fd-3m [227] | -1.510 | 0.037 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-754381 |
MMD-1569 | ZrNi2 | 8 | 24 | cubic | Fd-3m [227] | -0.429 | 0.045 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-2250 |
MMD-1639 | ScNi2 | 8 | 24 | cubic | Fd-3m [227] | -0.524 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-850 |
MMD-1554 | Ti2Ni | 32 | 96 | cubic | Fd-3m [227] | -0.289 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1808 |
MMD-1643 | Sc2Ni | 32 | 96 | cubic | Fd-3m [227] | -0.359 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-867501 |
MMD-1663 | NiS2 | 16 | 48 | cubic | Fd-3m [227] | -0.229 | 0.069 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mvc-1 |
MMD-1786 | Co3Mo3C | 16 | 112 | cubic | Fd-3m [227] | -0.065 | . | MP | 0.43 | 0.42 | . | . | . | . | . | . | DFT | mp-1194380 |
MMD-1771 | Zr4Co2N | 16 | 112 | cubic | Fd-3m [227] | -0.731 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1193346 |
MMD-1788 | Zr(Zn10Co)2 | 8 | 184 | cubic | Fd-3m [227] | -0.167 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1195250 |
MMD-1779 | Co6Mo6C | 8 | 104 | cubic | Fd-3m [227] | -0.077 | . | MP | 0.07 | 0.07 | . | . | . | . | . | . | DFT | mp-1193869 |
MMD-1777 | Nb4Co2C | 16 | 112 | cubic | Fd-3m [227] | -0.327 | . | MP | 0.19 | 0.16 | . | . | . | . | . | . | DFT | mp-1193683 |
MMD-1782 | V4Co2N | 16 | 112 | cubic | Fd-3m [227] | -0.529 | 0 (stable) | MP | 0.25 | 0.26 | . | . | . | . | . | . | DFT | mp-1194044 |
MMD-1780 | Nb4Co2N | 16 | 112 | cubic | Fd-3m [227] | -0.509 | 0 (stable) | MP | 0.08 | 0.06 | . | . | . | . | . | . | DFT | mp-1193905 |
MMD-1989 | Co2CuS4 | 8 | 56 | cubic | Fd-3m [227] | -0.438 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-3925 |