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-24 | Fe3Co5N2 | 2 | 20 | tetragonal | I4/mmm [139] | -0.011 | 0.056 | AGA search | 1.55 | 1.73 | c | 0.94 | . | . | . | . | DFT | DOI link |
MMD-29 | Fe5Co3N2 | 2 | 20 | tetragonal | I4/mmm [139] | -0.025 | 0.069 | AGA search | 1.68 | 1.86 | c | 2.01 | . | . | . | . | DFT | DOI link |
MMD-20 | FeCo7N2 | 2 | 20 | tetragonal | I4/mmm [139] | 0.043 | 0.069 | AGA search | 1.37 | 1.55 | c | 1.62 | . | . | . | . | DFT | DOI link |
MMD-122 | Co4N | 4 | 20 | tetragonal | I4/mmm [139] | 0.079 | 0.079 | AGA search | 1.26 | 1.43 | c | 2.10 | . | . | . | . | DFT | DOI link |
MMD-97 | Fe6Co2N | 2 | 18 | tetragonal | I4/mmm [139] | -0.016 | 0.057 | AGA search | 1.97 | 2.08 | c | 2.71 | . | . | . | . | DFT | DOI link |
MMD-124 | Co4N | 2 | 10 | tetragonal | I4/mmm [139] | 0.088 | 0.088 | AGA search | 1.23 | 1.40 | c | 3.11 | . | . | . | . | DFT | DOI link |
MMD-93 | Fe6Co2N | 2 | 18 | tetragonal | I4/mmm [139] | -0.023 | 0.051 | AGA search | 1.96 | 2.07 | c | 0.79 | . | . | . | . | DFT | DOI link |
MMD-160 | Fe5Ni3B2 | 2 | 20 | tetragonal | I4/mmm [139] | 0.045 | . | AGA search | 0.87 | 1.04 | c | 1.11 | . | . | . | . | DFT | MS |
MMD-357 | FeCo7N2 | 2 | 20 | tetragonal | I4/mmm [139] | 0.043 | 0.069 | AGA search | 1.37 | 1.55 | c | 1.62 | . | . | . | . | DFT | MS |
MMD-347 | Fe7CoN2 | 2 | 20 | tetragonal | I4/mmm [139] | -0.033 | 0.041 | AGA search | 1.81 | 1.98 | ab plane | -0.11 | . | . | . | . | DFT | MS |
MMD-259 | Co4N | 2 | 10 | tetragonal | I4/mmm [139] | 0.088 | 0.088 | AGA search | 1.23 | 1.40 | c | 3.10 | . | . | . | . | DFT | MS |
MMD-391 | Fe6Co2N | 2 | 18 | tetragonal | I4/mmm [139] | -0.021 | 0.052 | AGA search | 1.98 | 2.06 | c | 0.80 | . | . | . | . | DFT | MS |
MMD-159 | Fe3NiB | 4 | 20 | tetragonal | I4/mmm [139] | 0.172 | . | AGA search | 1.27 | 1.45 | ab plane | -1.49 | . | . | . | . | DFT | MS |
MMD-281 | Co3Ge | 6 | 24 | tetragonal | I4/mmm [139] | -0.068 | 0.033 | AGA search | 0.76 | 0.78 | . | . | . | . | . | . | DFT | MS |
MMD-157 | Fe2Ni2B | 2 | 10 | tetragonal | I4/mmm [139] | 0.078 | . | AGA search | 1.03 | 1.17 | c | 1.93 | . | . | . | . | DFT | MS |
MMD-479 | Fe6Co2N | 2 | 18 | tetragonal | I4/mmm [139] | -0.023 | 0.051 | AGA search | 1.96 | 2.07 | c | 0.79 | . | . | . | . | DFT | MS |
MMD-395 | Fe4Co4N | 2 | 18 | tetragonal | I4/mmm [139] | -0.011 | 0.064 | AGA search | 1.86 | 1.95 | c | 1.82 | . | . | . | . | DFT | MS |
MMD-158 | Fe2Ni2B | 4 | 20 | tetragonal | I4/mmm [139] | 0.006 | . | AGA search | 0.93 | 1.11 | c | 1.27 | . | . | . | . | DFT | MS |
MMD-174 | Fe8N | 2 | 18 | tetragonal | I4/mmm [139] | -0.030 | 0.000 | AGA search | 2.11 | 2.21 | c | 0.80 | . | . | . | . | DFT | MS |
MMD-279 | Co3Ge | 2 | 8 | tetragonal | I4/mmm [139] | -0.068 | 0.033 | AGA search | 0.76 | 0.79 | ab plane | -2.21 | . | . | . | . | DFT | MS |
MMD-337 | Fe4Co4N | 2 | 18 | tetragonal | I4/mmm [139] | -0.015 | 0.060 | AGA search | 1.83 | 1.96 | c | 1.83 | . | . | . | . | DFT | MS |
MMD-402 | Fe4Co4N | 2 | 18 | tetragonal | I4/mmm [139] | 0.002 | 0.077 | AGA search | 1.47 | 1.66 | c | 0.19 | . | . | . | . | DFT | MS |
MMD-280 | Co3Ge | 2 | 8 | tetragonal | I4/mmm [139] | -0.068 | 0.033 | AGA search | 0.76 | 0.79 | ab plane | -2.21 | . | . | . | . | DFT | MS |
MMD-387 | Fe4Co4N | 2 | 18 | tetragonal | I4/mmm [139] | -0.010 | 0.065 | AGA search | 1.86 | 1.95 | c | 1.77 | . | . | . | . | DFT | MS |
MMD-382 | Fe4Co4N | 2 | 18 | tetragonal | I4/mmm [139] | -0.002 | 0.073 | AGA search | 1.50 | 1.66 | c | 0.17 | . | . | . | . | DFT | MS |
MMD-265 | Co8N | 2 | 18 | tetragonal | I4/mmm [139] | 0.122 | 0.122 | AGA search | 1.37 | 1.51 | ab plane | -2.26 | . | . | . | . | DFT | MS |
MMD-508 | ZrCo6 | 2 | 14 | tetragonal | I4/mmm [139] | -0.115 | 0.048 | AGA search | 1.15 | 1.09 | ab plane | -1.64 | . | . | . | . | DFT | MS |
MMD-627 | Zr2Co14C | 2 | 34 | tetragonal | I4/mmm [139] | -0.102 | 0.074 | AGA search | 0.94 | 0.94 | . | . | . | . | . | . | DFT | MS |
MMD-496 | ZrCo6 | 2 | 14 | tetragonal | I4/mmm [139] | -0.115 | 0.048 | AGA search | 1.16 | 1.09 | ab plane | -1.63 | . | . | . | . | DFT | MS |
MMD-507 | ZrCo6 | 2 | 14 | tetragonal | I4/mmm [139] | -0.115 | 0.048 | AGA search | 1.15 | 1.09 | ab plane | -1.61 | . | . | . | . | DFT | MS |
MMD-729 | Fe4Si3 | 2 | 14 | tetragonal | I4/mmm [139] | -0.392 | 0.064 | AGA search | 0.36 | 0.40 | c | 0.90 | . | . | . | . | DFT | DOI link |
MMD-841 | Sc | 2 | 2 | tetragonal | I4/mmm [139] | 0.107 | 0.107 | MP | 0.02 | 0.01 | . | . | . | . | . | . | DFT | mp-1056366 |
MMD-923 | Zr3Mn | 2 | 8 | tetragonal | I4/mmm [139] | 0.145 | 0.218 | MP | 0.94 | 0.52 | c | 0.26 | . | . | . | . | DFT | mp-1188041 |
MMD-974 | YMn12 | 2 | 26 | tetragonal | I4/mmm [139] | 0.002 | 0.002 | MP | 0.21 | 0.19 | . | . | . | . | . | . | DFT | mp-22508 |
MMD-836 | Cu | 2 | 2 | tetragonal | I4/mmm [139] | 0.037 | 0.037 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1010136 |
MMD-953 | Mn3N2 | 2 | 10 | tetragonal | I4/mmm [139] | -0.172 | 0.102 | MP | 1.63 | 1.92 | ab plane | -3.59 | . | . | . | . | DFT | mp-12857 |
MMD-509 | ZrCo6 | 2 | 14 | tetragonal | I4/mmm [139] | -0.115 | 0.049 | AGA search | 1.15 | 1.09 | ab plane | -1.64 | . | . | . | . | DFT | MS |
MMD-673 | Zr2Co11N2 | 2 | 30 | tetragonal | I4/mmm [139] | -0.317 | 0.146 | AGA search | 1.23 | 1.22 | a | -0.04 | -1.58 | -1.54 | . | . | DFT | MS |
MMD-933 | Mn3Ga | 2 | 8 | tetragonal | I4/mmm [139] | 0.005 | 0.060 | MP | 1.25 | 1.19 | c | 1.60 | . | . | . | . | DFT | mp-1210627 |
MMD-503 | ZrCo6 | 2 | 14 | tetragonal | I4/mmm [139] | -0.115 | 0.048 | AGA search | 1.15 | 1.09 | ab plane | -1.63 | . | . | . | . | DFT | MS |
MMD-506 | ZrCo6 | 6 | 42 | tetragonal | I4/mmm [139] | -0.115 | 0.049 | AGA search | 1.16 | 1.10 | a | -0.00 | 1.59 | 1.59 | . | . | DFT | MS |
MMD-702 | Ni8N | 2 | 18 | tetragonal | I4/mmm [139] | 0.114 | 0.091 | AGA search | 0.21 | 0.24 | ab plane | -0.53 | . | . | . | . | DFT | MS |
MMD-530 | Zr2Co14C | 2 | 34 | tetragonal | I4/mmm [139] | -0.102 | 0.074 | AGA search | 0.94 | 0.94 | . | . | . | . | . | . | DFT | MS |
MMD-703 | ZrFe6 | 2 | 14 | tetragonal | I4/mmm [139] | -0.010 | 0.118 | AGA search | 1.71 | 1.54 | c | 0.04 | . | . | . | . | DFT | MS |
MMD-1020 | Mn3Zn | 2 | 8 | tetragonal | I4/mmm [139] | 0.213 | 0.219 | MP | 0.89 | 0.88 | ab plane | -2.64 | . | . | . | . | DFT | mp-973181 |
MMD-1038 | FeNi3 | 2 | 8 | tetragonal | I4/mmm [139] | -0.072 | 0.016 | MP | 1.14 | 1.20 | ab plane | -0.82 | . | . | . | . | DFT | mp-1007855 |
MMD-1039 | Fe3Ni | 2 | 8 | tetragonal | I4/mmm [139] | 0.040 | 0.074 | MP | 2.04 | 2.05 | ab plane | -0.52 | . | . | . | . | DFT | mp-1007862 |
MMD-1086 | Fe3Cu | 2 | 8 | tetragonal | I4/mmm [139] | 0.130 | 0.130 | MP | 1.90 | 1.87 | c | 0.42 | . | . | . | . | DFT | mp-1184311 |
MMD-1046 | Cr3Fe | 2 | 8 | tetragonal | I4/mmm [139] | 0.250 | 0.250 | MP | 0.13 | 0.14 | . | . | . | . | . | . | DFT | mp-1017511 |
MMD-1145 | Fe2Si | 2 | 6 | tetragonal | I4/mmm [139] | -0.260 | 0.124 | MP | 0.79 | 0.85 | c | 2.04 | . | . | . | . | DFT | mp-1225177 |