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-175 | Fe3N | 2 | 8 | hexagonal | P6_322 [182] | -0.068 | 0.000 | AGA search | 1.53 | 1.77 | ab plane | -0.39 | . | . | . | . | DFT | MS |
MMD-826 | Fe3N | 2 | 8 | hexagonal | P6_322 [182] | 0.454 | 0.522 | AGA search | 2.08 | 1.86 | ab plane | -1.19 | . | . | . | . | DFT | MS |
MMD-825 | Fe3N | 8 | 32 | trigonal | P312 [149] | 0.669 | 0.737 | AGA search | 2.16 | 1.83 | c | 1.02 | 0.00 | -1.02 | . | . | DFT | MS |
MMD-827 | Fe3N | 8 | 32 | trigonal | P312 [149] | 0.673 | 0.740 | AGA search | 1.86 | 1.88 | b | 0.03 | -0.00 | -0.03 | . | . | DFT | MS |
MMD-824 | Fe3N | 2 | 8 | hexagonal | P6_322 [182] | 0.697 | 0.765 | AGA search | 2.15 | 1.80 | c | 0.16 | . | . | . | . | DFT | MS |
MMD-1168 | Fe3N | 2 | 8 | hexagonal | P6_322 [182] | -0.068 | 0 (stable) | MP | 1.54 | 1.76 | ab plane | -0.36 | . | . | . | . | DFT | mp-1804 |
MMD-1257 | Fe3N | 8 | 32 | trigonal | P312 [149] | -0.064 | 0.004 | MP | 1.51 | 1.74 | ab plane | -0.61 | . | . | . | . | DFT | mp-673635 |