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-2138 | CrFe3N | 1 | 5 | cubic | Pm-3m [221] | 0.176 | . | MP | 1.63 | 1.72 | . | . | . | . | . | . | DFT | mp-1206130 |
MMD-2283 | CrFe2N3 | 8 | 48 | monoclinic | C2/c [15] | 0.030 | . | MP | 0.20 | 0.26 | . | . | . | . | . | . | DFT | mp-1245478 |
MMD-2284 | CrFe2N3 | 4 | 24 | orthorhombic | Cmc2_1 [36] | -0.157 | . | MP | 0.16 | 0.20 | . | . | . | . | . | . | DFT | mp-1245504 |
MMD-2285 | Cr2Fe9N8 | 2 | 38 | monoclinic | C2/m [12] | 0.099 | . | MP | 0.39 | 0.48 | . | . | . | . | . | . | DFT | mp-1245508 |
MMD-2294 | CrFeN2 | 16 | 64 | orthorhombic | Pbca [61] | -0.065 | . | MP | 0.02 | 0.02 | . | . | . | . | . | . | DFT | mp-1245864 |
MMD-2302 | Cr2Fe3N4 | 4 | 36 | monoclinic | C2/c [15] | -0.063 | . | MP | 0.38 | 0.47 | . | . | . | . | . | . | DFT | mp-1246113 |
MMD-2308 | CrFeN2 | 2 | 8 | hexagonal | P6_3/mmc [194] | -0.073 | . | MP | 0.54 | 0.76 | . | . | . | . | . | . | DFT | mp-1246373 |
MMD-2314 | Cr(FeN)3 | 2 | 14 | hexagonal | P6_3/mmc [194] | -0.036 | . | MP | 0.89 | 0.98 | . | . | . | . | . | . | DFT | mp-1246664 |
MMD-2320 | Cr8Fe3N8 | 2 | 38 | monoclinic | C2/m [12] | -0.186 | . | MP | 0.39 | 0.48 | . | . | . | . | . | . | DFT | mp-1246813 |