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-3613 | NbCr2 | 4 | 12 | hexagonal | P6_3/mmc [194] | -0.029 | 0.017 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1095643 |
MMD-3609 | Nb2Cr | 8 | 24 | cubic | Fd-3m [227] | 0.749 | 0.772 | MP | 0.12 | 0.07 | . | . | . | . | . | . | DFT | mp-1077258 |
MMD-3745 | NbCr3 | 2 | 8 | tetragonal | I4/mmm [139] | 0.332 | 0.366 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-999392 |
MMD-3749 | Nb3Cr | 1 | 4 | cubic | Pm-3m [221] | 0.384 | 0.401 | MP | 0.68 | 0.45 | . | . | . | . | . | . | DFT | mp-999446 |
MMD-3665 | NbCr2 | 8 | 24 | hexagonal | P6_3/mmc [194] | -0.039 | 0.007 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1191777 |
MMD-3744 | NbCr3 | 4 | 16 | cubic | Fm-3m [225] | 0.073 | 0.107 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-999390 |
MMD-3748 | Nb3Cr | 2 | 8 | tetragonal | I4/mmm [139] | 0.261 | 0.279 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-999441 |
MMD-3672 | NbCr2 | 16 | 48 | tetragonal | I-4m2 [119] | 0.182 | 0.227 | MP | 0.16 | 0.13 | . | . | . | . | . | . | DFT | mp-1220609 |
MMD-3747 | Nb3Cr | 4 | 16 | cubic | Fm-3m [225] | 0.085 | 0.102 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-999439 |
MMD-3714 | NbCr2 | 8 | 24 | cubic | Fd-3m [227] | -0.046 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-548 |
MMD-3746 | NbCr3 | 1 | 4 | cubic | Pm-3m [221] | 0.488 | 0.522 | MP | 0.45 | 0.38 | . | . | . | . | . | . | DFT | mp-999393 |