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-1124 | Fe2N | 1 | 3 | trigonal | P-3m1 [164] | 0.082 | 0.172 | MP | 1.30 | 1.57 | ab plane | -4.32 | . | . | . | . | DFT | mp-1224698 |
MMD-1207 | Fe2N | 3 | 9 | trigonal | P-31m [162] | -0.028 | 0.061 | MP | 0.98 | 1.22 | ab plane | -1.47 | . | . | . | . | DFT | mp-248 |
MMD-1194 | Fe2N | 4 | 12 | orthorhombic | Pbcn [60] | -0.032 | 0.058 | MP | 0.99 | 1.23 | b | 1.16 | -0.37 | -1.53 | . | . | DFT | mp-21476 |
MMD-1260 | Fe2N | 6 | 18 | orthorhombic | P2_12_12 [18] | -0.031 | 0.058 | MP | 0.97 | 1.20 | c | 1.26 | 0.10 | -1.16 | . | . | DFT | mp-684744 |