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-21 | FeCo3N | 1 | 5 | cubic | Pm-3m [221] | -0.004 | 0.049 | AGA search | 1.48 | 1.66 | a | . | . | . | 0.00 | . | DFT | DOI link |
MMD-22 | FeCo3N | 4 | 20 | tetragonal | I4mm [107] | 0.011 | 0.064 | AGA search | 1.47 | 1.65 | c | 1.27 | . | . | . | . | DFT | DOI link |
MMD-354 | FeCo3N | 1 | 5 | cubic | Pm-3m [221] | -0.004 | 0.049 | AGA search | 1.48 | 1.66 | a | . | . | . | 0.00 | . | DFT | MS |