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-630 | Zr2Co17C | 2 | 40 | monoclinic | C2/m [12] | -0.077 | 0.072 | AGA search | 1.18 | 1.16 | b | 0.09 | -0.46 | -0.55 | . | . | DFT | MS |
MMD-1582 | NiP | 8 | 16 | orthorhombic | Pbca [61] | -0.437 | 0.017 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-27844 |
MMD-2767 | FeCo2Si | 4 | 16 | cubic | Fm-3m [225] | -0.359 | . | MP | 1.36 | 1.42 | <111> | . | . | . | -0.01 | . | DFT | mp-5436 |
MMD-3756 | CrS2 | 12 | 36 | trigonal | R-3m [166] | -0.532 | 0.063 | MP | 0.68 | 0.45 | . | . | . | . | . | . | DFT | mvc-15 |
MMD-3793 | V3Ni | 2 | 8 | cubic | Pm-3n [223] | -0.164 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-7226 |