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-6 | FeCo5N2 | 2 | 16 | orthorhombic | Cmmm [65] | 0.066 | 0.099 | AGA search | 1.07 | 1.26 | c | 0.68 | -0.96 | -1.64 | . | . | DFT | DOI link |
MMD-18 | Fe5CoN2 | 2 | 16 | orthorhombic | Cmmm [65] | -0.008 | 0.084 | AGA search | 1.55 | 1.77 | a | -1.37 | -0.30 | 1.07 | . | . | DFT | DOI link |
MMD-62 | FeCo6N | 4 | 32 | orthorhombic | Cmmm [65] | 0.021 | 0.055 | AGA search | 1.48 | 1.63 | c | 0.51 | -0.02 | -0.53 | . | . | DFT | DOI link |
MMD-81 | FeCo7N | 2 | 18 | orthorhombic | Cmmm [65] | 0.020 | 0.049 | AGA search | 1.40 | 1.55 | a | -0.82 | -0.80 | 0.02 | . | . | DFT | DOI link |
MMD-63 | Fe2Co5N | 4 | 32 | orthorhombic | Cmmm [65] | -0.007 | 0.044 | AGA search | 1.59 | 1.74 | c | 0.08 | -0.19 | -0.27 | . | . | DFT | DOI link |
MMD-113 | Co3N | 4 | 16 | orthorhombic | Cmmm [65] | 0.109 | 0.109 | AGA search | 1.03 | 1.21 | c | 0.91 | 0.04 | -0.87 | . | . | DFT | DOI link |
MMD-128 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.063 | 0.063 | AGA search | 1.26 | 1.42 | a | -0.51 | -0.26 | 0.24 | . | . | DFT | DOI link |
MMD-186 | Fe5N | 4 | 24 | orthorhombic | Cmmm [65] | -0.013 | 0.032 | AGA search | 1.92 | 2.06 | a | -0.59 | -0.75 | -0.16 | . | . | DFT | MS |
MMD-143 | Co7N | 4 | 32 | orthorhombic | Cmmm [65] | 0.057 | 0.057 | AGA search | 1.38 | 1.53 | c | 0.18 | 0.02 | -0.16 | . | . | DFT | DOI link |
MMD-428 | FeCo4N | 4 | 24 | orthorhombic | Cmmm [65] | 0.023 | 0.067 | AGA search | 1.39 | 1.55 | a | -0.85 | 0.66 | 1.51 | . | . | DFT | MS |
MMD-229 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.064 | 0.064 | AGA search | 1.27 | 1.42 | a | -0.53 | -0.22 | 0.30 | . | . | DFT | MS |
MMD-423 | FeCo4N | 4 | 24 | orthorhombic | Cmmm [65] | 0.016 | 0.060 | AGA search | 1.41 | 1.57 | a | -0.17 | 0.13 | 0.29 | . | . | DFT | MS |
MMD-446 | Fe4CoN | 2 | 12 | orthorhombic | Cmmm [65] | -0.013 | 0.065 | AGA search | 1.80 | 1.95 | a | -1.35 | 0.23 | 1.57 | . | . | DFT | MS |
MMD-318 | Co8N | 2 | 18 | orthorhombic | Cmmm [65] | 0.043 | 0.043 | AGA search | 1.30 | 1.45 | a | -0.97 | -1.50 | -0.53 | . | . | DFT | MS |
MMD-248 | Co8N | 2 | 18 | orthorhombic | Cmmm [65] | 0.044 | 0.044 | AGA search | 1.30 | 1.45 | a | -0.97 | -1.48 | -0.50 | . | . | DFT | MS |
MMD-307 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.063 | 0.063 | AGA search | 1.26 | 1.42 | a | -0.51 | -0.27 | 0.24 | . | . | DFT | MS |
MMD-470 | Fe2Co5N | 4 | 32 | orthorhombic | Cmmm [65] | -0.007 | 0.044 | AGA search | 1.59 | 1.74 | c | 0.08 | -0.16 | -0.24 | . | . | DFT | MS |
MMD-234 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.064 | 0.064 | AGA search | 1.27 | 1.42 | a | -0.50 | -0.23 | 0.27 | . | . | DFT | MS |
MMD-277 | Co8N | 2 | 18 | orthorhombic | Cmmm [65] | 0.043 | 0.043 | AGA search | 1.30 | 1.45 | a | -0.98 | -1.51 | -0.52 | . | . | DFT | MS |
MMD-303 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.063 | 0.063 | AGA search | 1.26 | 1.42 | a | -0.51 | -0.26 | 0.24 | . | . | DFT | MS |
MMD-427 | FeCo4N | 4 | 24 | orthorhombic | Cmmm [65] | 0.021 | 0.066 | AGA search | 1.39 | 1.56 | a | -1.23 | -0.68 | 0.55 | . | . | DFT | MS |
MMD-178 | Fe5N | 4 | 24 | orthorhombic | Cmmm [65] | -0.013 | 0.032 | AGA search | 1.92 | 2.06 | a | -0.58 | -0.74 | -0.16 | . | . | DFT | MS |
MMD-246 | Co8N | 2 | 18 | orthorhombic | Cmmm [65] | 0.044 | 0.044 | AGA search | 1.30 | 1.45 | a | -0.98 | -1.50 | -0.52 | . | . | DFT | MS |
MMD-149 | Co8N | 2 | 18 | orthorhombic | Cmmm [65] | 0.043 | 0.043 | AGA search | 1.30 | 1.45 | b | -0.98 | -1.50 | -0.52 | . | . | DFT | DOI link |
MMD-230 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.064 | 0.064 | AGA search | 1.27 | 1.42 | a | -0.52 | -0.25 | 0.27 | . | . | DFT | MS |
MMD-472 | Fe3Co4N | 4 | 32 | orthorhombic | Cmmm [65] | -0.009 | 0.059 | AGA search | 1.62 | 1.76 | c | 0.10 | -0.41 | -0.51 | . | . | DFT | MS |
MMD-182 | Fe7N | 4 | 32 | orthorhombic | Cmmm [65] | -0.011 | 0.023 | AGA search | 2.00 | 2.12 | a | -0.36 | -0.02 | 0.34 | . | . | DFT | MS |
MMD-247 | Co8N | 2 | 18 | orthorhombic | Cmmm [65] | 0.044 | 0.044 | AGA search | 1.30 | 1.45 | a | -0.97 | -1.49 | -0.52 | . | . | DFT | MS |
MMD-469 | FeCo6N | 4 | 32 | orthorhombic | Cmmm [65] | 0.021 | 0.055 | AGA search | 1.48 | 1.63 | c | 0.51 | -0.02 | -0.53 | . | . | DFT | MS |
MMD-231 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.064 | 0.064 | AGA search | 1.27 | 1.42 | a | -0.52 | -0.27 | 0.25 | . | . | DFT | MS |
MMD-270 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.063 | 0.063 | AGA search | 1.26 | 1.42 | a | -0.51 | -0.27 | 0.24 | . | . | DFT | MS |
MMD-369 | Fe3Co4N | 4 | 32 | orthorhombic | Cmmm [65] | -0.000 | 0.067 | AGA search | 1.55 | 1.72 | a | -0.67 | 0.20 | 0.87 | . | . | DFT | MS |
MMD-304 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.063 | 0.063 | AGA search | 1.26 | 1.42 | a | -0.50 | -0.26 | 0.24 | . | . | DFT | MS |
MMD-224 | Co3N | 2 | 8 | orthorhombic | Cmmm [65] | 0.110 | 0.110 | AGA search | 1.03 | 1.22 | a | -0.78 | -0.84 | -0.05 | . | . | DFT | MS |
MMD-528 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.19 | 0.18 | -0.01 | . | . | DFT | MS |
MMD-613 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.086 | AGA search | 0.58 | 0.56 | c | 0.20 | 0.20 | -0.01 | . | . | DFT | MS |
MMD-619 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.086 | AGA search | 0.58 | 0.56 | c | 0.21 | 0.24 | 0.03 | . | . | DFT | MS |
MMD-618 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | a | -0.15 | 0.06 | 0.20 | . | . | DFT | MS |
MMD-736 | Fe7Si2 | 4 | 36 | orthorhombic | Cmmm [65] | -0.276 | 0.009 | AGA search | 1.33 | 1.40 | . | . | . | . | . | . | DFT | DOI link |
MMD-600 | Zr2Co12B | 2 | 30 | orthorhombic | Cmmm [65] | -0.150 | 0.066 | AGA search | 0.90 | 0.88 | c | 0.69 | -0.12 | -0.81 | . | . | DFT | MS |
MMD-612 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.21 | 0.20 | -0.01 | . | . | DFT | MS |
MMD-609 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.21 | 0.20 | -0.01 | . | . | DFT | MS |
MMD-616 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | a | -0.27 | -0.03 | 0.23 | . | . | DFT | MS |
MMD-599 | Zr2Co8B | 1 | 11 | orthorhombic | Cmmm [65] | -0.229 | 0.067 | AGA search | 0.60 | 0.57 | . | . | . | . | . | . | DFT | MS |
MMD-610 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.09 | 0.29 | 0.20 | . | . | DFT | MS |
MMD-615 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.20 | 0.21 | 0.00 | . | . | DFT | MS |
MMD-614 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.18 | 0.15 | -0.03 | . | . | DFT | MS |
MMD-728 | Fe7Si2 | 4 | 36 | orthorhombic | Cmmm [65] | -0.275 | 0.009 | AGA search | 1.32 | 1.40 | . | . | . | . | . | . | DFT | DOI link |
MMD-526 | Zr2Co12B | 2 | 30 | orthorhombic | Cmmm [65] | -0.150 | 0.067 | AGA search | 0.90 | 0.88 | c | 0.67 | -0.11 | -0.78 | . | . | DFT | MS |
MMD-617 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.29 | 0.23 | -0.06 | . | . | DFT | MS |