Crystallographic data | Sstructural stability [Footnotes] | Magnetic properties [Footnotes, magnetic units] | Methods | References | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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-27 | Fe2Co2N | 4 | 20 | orthorhombic | Imm2 [44] | -0.019 | 0.062 | AGA search | 1.58 | 1.77 | c | 0.92 | 0.85 | -0.07 | . | . | DFT | DOI link |
MMD-336 | Fe6Co2N | 2 | 18 | orthorhombic | Imm2 [44] | -0.001 | 0.072 | AGA search | 1.97 | 2.10 | c | 1.50 | 1.20 | -0.29 | . | . | DFT | MS |
MMD-462 | Fe4Co2N | 4 | 28 | orthorhombic | Imm2 [44] | -0.018 | 0.067 | AGA search | 1.86 | 2.02 | c | 0.97 | 1.70 | 0.73 | . | . | DFT | MS |
MMD-700 | ZrCo9N2 | 2 | 24 | orthorhombic | Imm2 [44] | -0.119 | 0.149 | AGA search | 1.01 | 1.04 | c | 0.17 | -0.04 | -0.21 | . | . | DFT | MS |
MMD-699 | ZrCo9N2 | 2 | 24 | orthorhombic | Imm2 [44] | -0.119 | 0.250 | AGA search | 1.01 | 1.04 | c | 0.17 | -0.04 | -0.21 | . | . | DFT | MS |
MMD-697 | ZrCo9N2 | 2 | 24 | orthorhombic | Imm2 [44] | -0.119 | 0.182 | AGA search | 1.02 | 1.04 | c | 0.18 | -0.03 | -0.21 | . | . | DFT | MS |
MMD-696 | ZrCo9N2 | 2 | 24 | orthorhombic | Imm2 [44] | -0.119 | 0.182 | AGA search | 1.01 | 1.04 | c | 0.16 | -0.04 | -0.20 | . | . | DFT | MS |
MMD-2173 | Zn2FeS3 | 2 | 12 | orthorhombic | Imm2 [44] | -0.587 | . | MP | 0.67 | 0.39 | . | . | . | . | . | . | DFT | mp-1215530 |
MMD-2037 | Ti7Co3N10 | 2 | 40 | orthorhombic | Imm2 [44] | -0.967 | . | MP | 0.14 | 0.18 | . | . | . | . | . | . | DFT | mp-675585 |
MMD-2542 | Ti2CoNi | 12 | 48 | orthorhombic | Imm2 [44] | -0.304 | . | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1217222 |
MMD-2597 | Fe(NiAs)2 | 6 | 30 | orthorhombic | Imm2 [44] | -0.129 | . | MP | 0.30 | 0.24 | . | . | . | . | . | . | DFT | mp-1224728 |
MMD-2629 | FeNiS2 | 8 | 32 | orthorhombic | Imm2 [44] | -0.171 | . | MP | 0.75 | 0.38 | . | . | . | . | . | . | DFT | mp-1225090 |
MMD-3229 | Y3Si3Ni | 2 | 14 | orthorhombic | Imm2 [44] | -0.809 | . | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1216074 |
MMD-3391 | Si2NiP3 | 2 | 12 | orthorhombic | Imm2 [44] | -0.272 | . | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-28945 |
MMD-3473 | Ti7Ni3N10 | 2 | 40 | orthorhombic | Imm2 [44] | -0.902 | . | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-676800 |
MMD-3708 | Cr2P | 12 | 36 | orthorhombic | Imm2 [44] | -0.405 | 0.015 | MP | 0.19 | 0.19 | . | . | . | . | . | . | DFT | mp-29184 |