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-53 | Fe3Co3N | 2 | 14 | orthorhombic | Pmmm [47] | -0.019 | 0.058 | AGA search | 1.59 | 1.74 | c | 0.70 | 0.71 | 0.01 | . | . | DFT | DOI link |
MMD-55 | Fe3Co3N | 2 | 14 | tetragonal | P4/mmm [123] | -0.011 | 0.066 | AGA search | 1.72 | 1.86 | c | 1.37 | . | . | . | . | DFT | DOI link |
MMD-54 | Fe3Co3N | 2 | 14 | orthorhombic | Pmm2 [25] | -0.018 | 0.059 | AGA search | 1.60 | 1.76 | c | 0.88 | 1.08 | 0.20 | . | . | DFT | DOI link |
MMD-453 | Fe3Co3N | 2 | 14 | orthorhombic | Pmmm [47] | -0.019 | 0.058 | AGA search | 1.59 | 1.74 | a | -0.70 | 0.01 | 0.71 | . | . | DFT | MS |
MMD-455 | Fe3Co3N | 2 | 14 | orthorhombic | Pmm2 [25] | -0.018 | 0.059 | AGA search | 1.60 | 1.76 | c | 0.88 | 1.08 | 0.20 | . | . | DFT | MS |
MMD-454 | Fe3Co3N | 2 | 14 | tetragonal | P-4m2 [115] | -0.018 | 0.059 | AGA search | 1.59 | 1.74 | c | 0.69 | . | . | . | . | DFT | MS |
MMD-365 | Fe3Co3N | 2 | 14 | orthorhombic | Pmmm [47] | -0.019 | 0.058 | AGA search | 1.59 | 1.74 | a | -0.70 | 0.01 | 0.71 | . | . | DFT | MS |