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-173 | Fe8N | 4 | 36 | cubic | Fm-3m [225] | 0.078 | 0.109 | AGA search | 0.51 | 0.61 | . | . | . | . | . | . | DFT | MS |
MMD-172 | Fe8N | 4 | 36 | cubic | Fm-3m [225] | 0.061 | 0.091 | AGA search | 1.96 | 2.07 | a | . | . | . | 0.01 | . | DFT | MS |
MMD-171 | Fe8N | 1 | 9 | tetragonal | P4/mmm [123] | 0.070 | 0.100 | AGA search | 1.99 | 2.18 | c | 0.11 | . | . | . | . | DFT | MS |
MMD-174 | Fe8N | 2 | 18 | tetragonal | I4/mmm [139] | -0.030 | 0.000 | AGA search | 2.11 | 2.21 | c | 0.80 | . | . | . | . | DFT | MS |
MMD-184 | Fe8N | 1 | 9 | tetragonal | P4/mmm [123] | 0.011 | 0.041 | AGA search | 1.86 | 2.00 | c | 0.23 | 0.02 | -0.21 | . | . | DFT | MS |
MMD-183 | Fe8N | 1 | 9 | tetragonal | P4/mmm [123] | 0.011 | 0.041 | AGA search | 1.86 | 2.01 | ab plane | -0.25 | . | . | . | . | DFT | MS |
MMD-185 | Fe8N | 1 | 9 | tetragonal | P4/mmm [123] | 0.020 | 0.050 | AGA search | 2.00 | 2.17 | c | 0.48 | . | . | . | . | DFT | MS |
MMD-1229 | Fe8N | 2 | 18 | tetragonal | I4/mmm [139] | -0.030 | 0.000 | MP | 2.13 | 2.21 | c | 0.72 | . | . | . | . | DFT | mp-555 |