| 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-667 | ZrCo4N | 4 | 24 | orthorhombic | Cmcm [63] | -0.384 | 0.182 | AGA search | 1.04 | 1.02 | c | 0.77 | 0.73 | -0.04 | . | . | DFT | MS |
| MMD-910 | MnGe2 | 4 | 12 | tetragonal | I4/mcm [140] | -0.024 | 0.044 | MP | 0.46 | 0.37 | ab plane | -0.17 | . | . | . | . | DFT | mp-1094140 |
| MMD-1524 | Ni3S2 | 3 | 15 | trigonal | R3m [160] | -0.188 | 0.174 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1220109 |
| MMD-2564 | MnCoB | 8 | 24 | orthorhombic | Fmmm [69] | -0.311 | . | MP | 0.76 | 0.99 | a | -1.33 | -0.11 | 1.22 | . | . | DFT | mp-1221661 |
| MMD-3505 | VGaNi | 4 | 12 | cubic | F-43m [216] | 0.311 | . | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-961690 |