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-2173 | Zn2FeS3 | 2 | 12 | orthorhombic | Imm2 [44] | -0.587 | . | MP | 0.67 | 0.39 | . | . | . | . | . | . | DFT | mp-1215530 |
MMD-2168 | Zn2FeS3 | 1 | 6 | trigonal | P3m1 [156] | -0.583 | . | MP | 0.66 | 0.38 | c | 0.80 | . | . | . | . | DFT | mp-1215436 |
MMD-2177 | Zn2FeS3 | 6 | 36 | trigonal | R3 [146] | -0.585 | . | MP | 0.67 | 0.39 | . | . | . | . | . | . | DFT | mp-1215640 |