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-846 | Sc | 2 | 2 | cubic | Im-3m [229] | 0.101 | 0.101 | MP | 0.01 | 0.00 | . | . | . | . | . | . | DFT | mp-10641 |
MMD-868 | Sc | 4 | 4 | cubic | Fm-3m [225] | 0.049 | 0.049 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-36 |
MMD-841 | Sc | 2 | 2 | tetragonal | I4/mmm [139] | 0.107 | 0.107 | MP | 0.02 | 0.01 | . | . | . | . | . | . | DFT | mp-1056366 |
MMD-873 | Sc | 6 | 6 | hexagonal | P6_122 [178] | 0.132 | 0.132 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-601273 |
MMD-847 | Sc | 4 | 4 | tetragonal | P4/nmm [129] | 0.113 | 0.113 | MP | 0.01 | 0.01 | . | . | . | . | . | . | DFT | mp-1064244 |
MMD-834 | Sc | 1 | 1 | cubic | Pm-3m [221] | 0.726 | 0.726 | MP | 0.82 | 0.36 | . | . | . | . | . | . | DFT | mp-1008681 |
MMD-872 | Sc | 8 | 8 | tetragonal | I4/mcm [140] | 0.211 | 0.211 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-567308 |
MMD-875 | Sc | 2 | 2 | hexagonal | P6_3/mmc [194] | 0.000 | 0 (stable) | bulk Sc | 0.01 | 0.01 | . | . | . | . | . | . | DFT | mp-67 |