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-2576 | Mn3FeAs4 | 1 | 8 | monoclinic | Pm [6] | -0.222 | . | MP | 0.70 | 0.58 | b | 2.24 | -0.02 | -2.25 | . | . | DFT | mp-1221780 |
MMD-2766 | MnFeAs | 2 | 6 | tetragonal | P4/nmm [129] | -0.112 | . | MP | 1.34 | 1.15 | ab plane | -0.68 | . | . | . | . | DFT | mp-505803 |
MMD-2762 | MnFeAs | 3 | 9 | hexagonal | P-62m [189] | -0.170 | 0 (stable) | MP | 1.42 | 1.27 | ab plane | -0.18 | . | . | . | . | DFT | mp-4238 |