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-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-467 | Fe6CoN | 4 | 32 | orthorhombic | Cmcm [63] | -0.019 | 0.040 | AGA search | 2.01 | 2.15 | c | 0.28 | -0.69 | -0.97 | . | . | DFT | MS |
MMD-1604 | YNi3 | 9 | 36 | trigonal | R-3m [166] | -0.401 | 0 (stable) | MP | 0.07 | 0.05 | . | . | . | . | . | . | DFT | mp-569196 |
MMD-1777 | Nb4Co2C | 16 | 112 | cubic | Fd-3m [227] | -0.327 | . | MP | 0.19 | 0.16 | . | . | . | . | . | . | DFT | mp-1193683 |
MMD-2975 | Mn4S3N2 | 2 | 18 | monoclinic | C2/m [12] | -0.288 | . | MP | 1.17 | 0.99 | . | . | . | . | . | . | DFT | mp-1246527 |
MMD-3560 | TiGaFeCo | 4 | 16 | cubic | F-43m [216] | -0.460 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-998964 |