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-3566 | CrSe2 | 1 | 3 | trigonal | P-3m1 [164] | -0.467 | 0 (stable) | MP | 0.74 | 0.41 | . | . | . | . | . | . | DFT | mp-1009581 |
MMD-3607 | CrSe2 | 2 | 6 | monoclinic | C2/m [12] | -0.453 | 0.014 | MP | 0.73 | 0.21 | . | . | . | . | . | . | DFT | mp-1061769 |
MMD-3705 | Cr2Se3 | 6 | 30 | trigonal | R-3 [148] | -0.536 | 0 (stable) | MP | 1.20 | 0.68 | . | . | . | . | . | . | DFT | mp-2832 |
MMD-3678 | Cr2Se3 | 4 | 20 | triclinic | P-1 [2] | -0.529 | 0.006 | MP | 1.20 | 0.68 | . | . | . | . | . | . | DFT | mp-1226456 |
MMD-3699 | CrSe | 2 | 4 | hexagonal | P6_3/mmc [194] | -0.301 | 0.145 | MP | 1.94 | 1.17 | . | . | . | . | . | . | DFT | mp-2189 |
MMD-3654 | Cr5Se8 | 2 | 26 | monoclinic | C2/m [12] | -0.533 | 0 (stable) | MP | 1.08 | 0.61 | . | . | . | . | . | . | DFT | mp-1104327 |
MMD-3663 | Cr2Se3 | 4 | 20 | trigonal | P-31c [163] | -0.535 | 0.001 | MP | 1.20 | 0.68 | . | . | . | . | . | . | DFT | mp-1189023 |
MMD-3743 | Cr3Se | 2 | 8 | tetragonal | I4/mmm [139] | 0.324 | 0.547 | MP | 0.23 | 0.22 | . | . | . | . | . | . | DFT | mp-984712 |
MMD-3752 | CrSe2 | 16 | 48 | cubic | Fd-3m [227] | -0.442 | 0.025 | MP | 0.74 | 0.41 | . | . | . | . | . | . | DFT | mvc-13180 |
MMD-3722 | CrSe | 2 | 4 | tetragonal | P4/nmm [129] | -0.310 | 0.136 | MP | 0.19 | 0.11 | . | . | . | . | . | . | DFT | mp-604915 |
MMD-3676 | Cr2Se3 | 4 | 20 | triclinic | P-1 [2] | -0.532 | 0.004 | MP | 1.20 | 0.69 | . | . | . | . | . | . | DFT | mp-1226371 |
MMD-3704 | Cr3Se4 | 2 | 14 | monoclinic | C2/m [12] | -0.504 | 0.006 | MP | 1.43 | 0.83 | . | . | . | . | . | . | DFT | mp-27840 |
MMD-3751 | CrSe2 | 16 | 48 | cubic | F-43m [216] | -0.444 | 0.023 | MP | 0.74 | 0.40 | . | . | . | . | . | . | DFT | mvc-11653 |