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-1920 | CoMoN3 | 4 | 20 | triclinic | P-1 [2] | 0.299 | . | MP | 0.04 | 0.02 | . | . | . | . | . | . | DFT | mp-1246547 |
MMD-1876 | CoMo4N5 | 2 | 20 | orthorhombic | Amm2 [38] | -0.159 | . | MP | 0.01 | 0.01 | . | . | . | . | . | . | DFT | mp-1226133 |
MMD-1971 | Co3Mo3N | 16 | 112 | cubic | Fd-3m [227] | -0.167 | . | MP | 0.56 | 0.54 | . | . | . | . | . | . | DFT | mp-22166 |
MMD-2019 | Co2Mo3N | 4 | 24 | cubic | P4_132 [213] | -0.190 | 0 (stable) | MP | 0.34 | 0.32 | . | . | . | . | . | . | DFT | mp-542316 |
MMD-2033 | Co2Mo4N | 16 | 112 | cubic | Fd-3m [227] | -0.170 | 0 (stable) | MP | 0.03 | 0.02 | . | . | . | . | . | . | DFT | mp-644838 |