Crystallographic data | Sstructural stability [Footnotes] | Magnetic properties [Footnotes, magnetic units] | Methods | References | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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-1 | Fe | 2 | 2 | cubic | Im-3m [229] | 0.000 | 0 (stable) | bcc Fe | 2.23 | 2.18 | a | 0.00 | 0.00 | 0.00 | 0.01 | 953.2 | DFT | mp-13 |
MMD-2 | Co | 2 | 2 | hexagonal | P6_3/mmc [194] | 0.000 | 0 (stable) | hcp Co | 1.61 | 1.72 | c | 0.22 | 0.22 | 0.00 | . | 1474.2 | DFT | mp-54 |
MMD-3 | Ni | 4 | 4 | cubic | Fm-3m [225] | 0.000 | 0 (stable) | fcc Ni | 0.65 | 0.68 | a | 0.00 | 0.00 | 0.00 | 0.00 | 401.8 | DFT | mp-23 |
MMD-4 | FeCo5N2 | 2 | 16 | monoclinic | C2 [5] | 0.040 | 0.073 | AGA search | 0.80 | 0.95 | b | -0.29 | -0.34 | -0.05 | . | . | DFT | DOI link |
MMD-5 | FeCo5N2 | 2 | 16 | orthorhombic | Amm2 [38] | 0.063 | 0.096 | AGA search | 1.06 | 1.25 | c | 0.63 | 1.35 | 0.71 | . | . | DFT | DOI link |
MMD-857 | Co | 28 | 28 | tetragonal | P4_2/mnm [136] | 0.127 | 0.127 | MP | 1.69 | 1.73 | . | . | . | . | . | . | DFT | mp-1193227 |
MMD-1526 | MnNi | 3 | 6 | trigonal | R-3m [166] | 0.109 | 0.180 | MP | 0.50 | 0.54 | ab plane | -0.34 | . | . | . | . | DFT | mp-1221588 |
MMD-1822 | ZrCoSi | 8 | 24 | orthorhombic | Amm2 [38] | -0.619 | . | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1215304 |
MMD-1874 | CoCuS4 | 2 | 12 | monoclinic | P2_1/c [14] | -0.237 | . | MP | 0.06 | 0.05 | . | . | . | . | . | . | DFT | mp-1226070 |
MMD-2279 | Al2FeN3 | 4 | 24 | orthorhombic | Cmc2_1 [36] | -0.742 | . | MP | 0.83 | 0.87 | b | 0.59 | -0.05 | -0.64 | . | . | DFT | mp-1245423 |