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-4 | FeCo5N2 | 2 | 16 | monoclinic | C2 [5] | 0.040 | 0.073 | AGA search | 0.80 | 0.95 | b | -0.29 | -0.34 | -0.05 | . | . | DFT | DOI link |
MMD-14 | Fe2CoN | 4 | 16 | orthorhombic | Cmcm [63] | -0.009 | 0.092 | AGA search | 1.50 | 1.72 | b | 1.01 | -1.80 | -2.81 | . | . | DFT | DOI link |
MMD-8 | FeCo2N | 4 | 16 | monoclinic | Cc [9] | 0.018 | 0.084 | AGA search | 0.92 | 1.09 | b | -0.83 | -0.98 | -0.15 | . | . | DFT | DOI link |
MMD-121 | Co4N | 2 | 10 | orthorhombic | Pmna [53] | 0.080 | 0.080 | AGA search | 0.97 | 1.14 | b | 0.10 | -1.24 | -1.34 | . | . | DFT | DOI link |
MMD-137 | Co6N | 4 | 28 | orthorhombic | Imma [74] | 0.073 | 0.073 | AGA search | 1.22 | 1.38 | b | -0.87 | -0.90 | -0.03 | . | . | DFT | DOI link |
MMD-139 | Co6N | 2 | 14 | orthorhombic | Pnnm [58] | 0.081 | 0.081 | AGA search | 1.21 | 1.37 | b | -0.06 | -0.68 | -0.62 | . | . | DFT | DOI link |
MMD-123 | Co4N | 4 | 20 | orthorhombic | Cmcm [63] | 0.079 | 0.079 | AGA search | 0.81 | 0.93 | b | -0.01 | -0.75 | -0.74 | . | . | DFT | DOI link |
MMD-129 | Co5N | 4 | 24 | monoclinic | C2 [5] | 0.069 | 0.069 | AGA search | 1.08 | 1.24 | b | 0.49 | -0.06 | -0.55 | . | . | DFT | DOI link |
MMD-111 | Co3N | 4 | 16 | orthorhombic | Cmcm [63] | 0.097 | 0.097 | AGA search | 0.59 | 0.69 | b | -0.89 | -1.47 | -0.58 | . | . | DFT | DOI link |
MMD-127 | Co5N | 4 | 24 | orthorhombic | Cmcm [63] | 0.063 | 0.063 | AGA search | 1.25 | 1.41 | b | 0.04 | -0.97 | -1.01 | . | . | DFT | DOI link |
MMD-136 | Co6N | 4 | 28 | orthorhombic | Cmme [67] | 0.066 | 0.066 | AGA search | 1.20 | 1.37 | b | -0.36 | -2.08 | -1.72 | . | . | DFT | DOI link |
MMD-118 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.072 | 0.072 | AGA search | 0.90 | 1.06 | b | 0.09 | -0.12 | -0.22 | . | . | DFT | DOI link |
MMD-108 | Co2N | 2 | 6 | orthorhombic | Pmma [51] | 0.149 | 0.149 | AGA search | 0.52 | 0.65 | b | 0.03 | -0.41 | -0.43 | . | . | DFT | DOI link |
MMD-115 | Co3N | 4 | 16 | orthorhombic | Cmcm [63] | 0.127 | 0.127 | AGA search | 0.72 | 0.83 | b | 0.01 | -0.75 | -0.76 | . | . | DFT | DOI link |
MMD-119 | Co4N | 2 | 10 | orthorhombic | P2_12_12 [18] | 0.078 | 0.078 | AGA search | 0.96 | 1.12 | b | -0.10 | -0.28 | -0.18 | . | . | DFT | DOI link |
MMD-125 | Co4N | 2 | 10 | orthorhombic | Pmma [51] | 0.088 | 0.088 | AGA search | 1.06 | 1.23 | b | -0.19 | -0.44 | -0.25 | . | . | DFT | DOI link |
MMD-112 | Co3N | 4 | 16 | orthorhombic | Cmcm [63] | 0.109 | 0.109 | AGA search | 1.01 | 1.19 | b | -0.18 | -1.78 | -1.60 | . | . | DFT | DOI link |
MMD-267 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.072 | 0.072 | AGA search | 0.90 | 1.06 | b | 0.09 | -0.13 | -0.21 | . | . | DFT | MS |
MMD-403 | FeCo5N2 | 2 | 16 | monoclinic | C2 [5] | 0.040 | 0.073 | AGA search | 0.80 | 0.95 | b | 0.20 | -0.20 | -0.40 | . | . | DFT | MS |
MMD-295 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.072 | 0.072 | AGA search | 0.90 | 1.06 | b | 0.09 | -0.13 | -0.21 | . | . | DFT | MS |
MMD-226 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.073 | 0.073 | AGA search | 0.91 | 1.06 | b | 0.07 | -0.14 | -0.21 | . | . | DFT | MS |
MMD-249 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.107 | 0.107 | AGA search | 0.81 | 1.02 | b | 0.22 | -0.05 | -0.27 | . | . | DFT | MS |
MMD-260 | Co5N | 4 | 24 | monoclinic | C2 [5] | 0.070 | 0.070 | AGA search | 1.08 | 1.24 | b | 0.50 | -0.05 | -0.55 | . | . | DFT | MS |
MMD-343 | FeCo2N | 4 | 16 | monoclinic | Cc [9] | 0.018 | 0.084 | AGA search | 0.92 | 1.09 | b | -0.83 | -0.97 | -0.14 | . | . | DFT | MS |
MMD-344 | FeCo5N2 | 2 | 16 | monoclinic | C2 [5] | 0.040 | 0.073 | AGA search | 0.80 | 0.95 | b | 0.20 | -0.20 | -0.40 | . | . | DFT | MS |
MMD-242 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.35 | 1.51 | b | -0.01 | -0.12 | -0.12 | . | . | 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-152 | Fe2NiB | 4 | 16 | orthorhombic | Cmcm [63] | 0.124 | . | AGA search | 0.94 | 1.12 | b | 0.78 | -0.35 | -1.13 | . | . | DFT | MS |
MMD-406 | FeCo2N | 4 | 16 | monoclinic | Cc [9] | 0.018 | 0.084 | AGA search | 0.92 | 1.09 | b | -0.83 | -0.98 | -0.14 | . | . | DFT | MS |
MMD-244 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.36 | 1.51 | b | 0.07 | -0.07 | -0.14 | . | . | DFT | MS |
MMD-298 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.072 | 0.072 | AGA search | 0.90 | 1.06 | b | 0.09 | -0.12 | -0.21 | . | . | DFT | MS |
MMD-404 | FeCo5N2 | 2 | 16 | monoclinic | C2 [5] | 0.044 | 0.077 | AGA search | 0.85 | 1.02 | b | -0.47 | -0.75 | -0.28 | . | . | DFT | MS |
MMD-345 | FeCo5N2 | 2 | 16 | monoclinic | C2 [5] | 0.044 | 0.077 | AGA search | 0.85 | 1.02 | b | -0.46 | -0.75 | -0.28 | . | . | DFT | MS |
MMD-261 | Co5N | 4 | 24 | monoclinic | C2 [5] | 0.106 | 0.106 | AGA search | 0.97 | 1.20 | b | 0.40 | -0.16 | -0.56 | . | . | DFT | MS |
MMD-299 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.072 | 0.072 | AGA search | 0.90 | 1.06 | b | 0.09 | -0.13 | -0.22 | . | . | DFT | MS |
MMD-317 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.041 | 0.041 | AGA search | 1.35 | 1.51 | b | -0.02 | -0.11 | -0.09 | . | . | DFT | MS |
MMD-148 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.041 | 0.041 | AGA search | 1.35 | 1.51 | b | 0.02 | -0.07 | -0.09 | . | . | DFT | DOI link |
MMD-243 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.35 | 1.51 | b | 0.04 | -0.03 | -0.07 | . | . | DFT | MS |
MMD-144 | Co7N | 4 | 32 | orthorhombic | Cmcm [63] | 0.058 | 0.058 | AGA search | 1.36 | 1.51 | b | 0.02 | -0.38 | -0.39 | . | . | DFT | DOI link |
MMD-253 | Co5N | 4 | 24 | monoclinic | C2 [5] | 0.106 | 0.106 | AGA search | 0.97 | 1.20 | b | 0.40 | -0.16 | -0.56 | . | . | DFT | MS |
MMD-510 | ZrCo7 | 4 | 32 | monoclinic | C2/m [12] | -0.072 | 0.071 | AGA search | 1.25 | 1.20 | b | -0.94 | -1.42 | -0.47 | . | . | DFT | MS |
MMD-758 | Fe3S | 8 | 32 | monoclinic | C2/m [12] | -0.120 | 0.135 | AGA search | 1.77 | 1.55 | b | -0.51 | -0.80 | -0.29 | . | . | DFT | MS |
MMD-763 | Fe3S | 8 | 32 | monoclinic | Cm [8] | -0.099 | 0.156 | AGA search | 1.75 | 1.64 | b | 0.09 | -0.95 | -1.04 | . | . | DFT | MS |
MMD-776 | FeCo5S2 | 2 | 16 | monoclinic | P2_1 [4] | -0.023 | 0.252 | AGA search | 0.83 | 0.87 | b | 0.32 | -0.77 | -1.09 | . | . | DFT | MS |
MMD-805 | Co4Ge | 4 | 20 | monoclinic | P2/m [10] | -0.043 | 0.037 | AGA search | 0.99 | 1.03 | b | -0.27 | -0.45 | -0.17 | . | . | DFT | MS |
MMD-813 | Co5Ge2 | 4 | 28 | orthorhombic | Imma [74] | -0.043 | 0.072 | AGA search | 0.53 | 0.54 | b | 0.68 | -0.71 | -1.39 | . | . | DFT | MS |
MMD-511 | ZrCo7 | 4 | 32 | monoclinic | C2/m [12] | -0.072 | 0.071 | AGA search | 1.25 | 1.20 | b | -0.94 | -1.42 | -0.48 | . | . | DFT | MS |
MMD-804 | Co4Ge | 4 | 20 | monoclinic | C2/m [12] | -0.047 | 0.033 | AGA search | 0.97 | 1.01 | b | 0.45 | -0.21 | -0.66 | . | . | DFT | MS |
MMD-569 | Zr2Co12N | 2 | 30 | orthorhombic | Cmcm [63] | -0.213 | 0.157 | AGA search | 1.14 | 1.11 | b | 0.17 | -0.01 | -0.17 | . | . | DFT | MS |
MMD-812 | Co5Ge2 | 4 | 28 | monoclinic | C2/m [12] | -0.065 | 0.050 | AGA search | 0.64 | 0.64 | b | -0.33 | -1.07 | -0.74 | . | . | DFT | MS |