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-32 | Fe7CoN2 | 1 | 10 | tetragonal | P4/mmm [123] | -0.037 | 0.037 | AGA search | 1.87 | 2.01 | c | 0.85 | . | . | . | . | DFT | DOI link |
MMD-9 | FeCo2N | 4 | 16 | orthorhombic | Amm2 [38] | 0.040 | 0.107 | AGA search | 1.14 | 1.33 | c | 1.64 | 2.17 | 0.53 | . | . | DFT | DOI link |
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-35 | FeCo4N | 4 | 24 | orthorhombic | Amm2 [38] | 0.025 | 0.070 | AGA search | 1.39 | 1.56 | c | 0.99 | 1.02 | 0.03 | . | . | DFT | DOI link |
MMD-34 | FeCo4N | 4 | 24 | orthorhombic | Amm2 [38] | 0.014 | 0.058 | AGA search | 1.41 | 1.57 | c | 1.09 | 0.92 | -0.17 | . | . | DFT | DOI link |
MMD-39 | Fe2Co3N | 4 | 24 | orthorhombic | Amm2 [38] | -0.009 | 0.058 | AGA search | 1.51 | 1.67 | c | 1.39 | 1.89 | 0.49 | . | . | DFT | DOI link |
MMD-15 | Fe2CoN | 4 | 16 | orthorhombic | Amm2 [38] | -0.002 | 0.099 | AGA search | 1.40 | 1.62 | c | 2.02 | 2.02 | -0.00 | . | . | DFT | DOI link |
MMD-40 | Fe2Co3N | 4 | 24 | orthorhombic | Amm2 [38] | -0.009 | 0.058 | AGA search | 1.53 | 1.68 | c | 1.18 | 1.48 | 0.30 | . | . | DFT | DOI link |
MMD-43 | Fe3Co2N | 4 | 24 | orthorhombic | Amm2 [38] | -0.014 | 0.076 | AGA search | 1.61 | 1.78 | c | 1.65 | 1.48 | -0.17 | . | . | DFT | DOI link |
MMD-46 | Fe4CoN | 2 | 12 | orthorhombic | Amm2 [38] | -0.014 | 0.064 | AGA search | 1.83 | 1.98 | c | 0.89 | 0.88 | -0.01 | . | . | DFT | DOI link |
MMD-2 | Co | 2 | 2 | hexagonal | P6_3/mmc [194] | 0.000 | 0 (stable) | hcp Co | 1.61 | 1.72 | c | 0.22 | 0.22 | 0.00 | . | 1474.2 | DFT | mp-54 |
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-17 | Fe5CoN2 | 2 | 16 | orthorhombic | Amm2 [38] | -0.015 | 0.077 | AGA search | 1.49 | 1.73 | c | 1.47 | 2.56 | 1.09 | . | . | DFT | DOI link |
MMD-33 | Fe7CoN2 | 2 | 20 | tetragonal | I4mm [107] | -0.032 | 0.042 | AGA search | 1.83 | 2.00 | c | 0.88 | . | . | . | . | DFT | DOI link |
MMD-37 | Fe2Co3N | 4 | 24 | orthorhombic | Amm2 [38] | -0.012 | 0.055 | AGA search | 1.52 | 1.68 | c | 1.40 | 1.24 | -0.16 | . | . | DFT | DOI link |
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-31 | Fe3CoN | 4 | 20 | tetragonal | I4mm [107] | -0.033 | 0.057 | AGA search | 1.73 | 1.91 | c | 0.96 | . | . | . | . | DFT | DOI link |
MMD-30 | Fe3CoN | 2 | 10 | orthorhombic | Pmm2 [25] | -0.036 | 0.054 | AGA search | 1.76 | 1.92 | c | 0.23 | -0.46 | -0.68 | . | . | DFT | DOI link |
MMD-12 | Fe3Co3N2 | 2 | 16 | orthorhombic | Amm2 [38] | 0.012 | 0.096 | AGA search | 1.37 | 1.59 | c | 2.21 | 2.14 | -0.08 | . | . | DFT | DOI link |
MMD-11 | Fe3Co3N2 | 2 | 16 | orthorhombic | Amm2 [38] | 0.009 | 0.093 | AGA search | 1.20 | 1.40 | c | 2.16 | 2.02 | -0.15 | . | . | 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-47 | Fe4CoN | 4 | 24 | orthorhombic | Amm2 [38] | -0.013 | 0.065 | AGA search | 1.83 | 1.97 | c | 1.47 | 1.40 | -0.07 | . | . | DFT | DOI link |
MMD-38 | Fe2Co3N | 4 | 24 | orthorhombic | Amm2 [38] | -0.010 | 0.057 | AGA search | 1.52 | 1.68 | c | 1.31 | 1.47 | 0.15 | . | . | DFT | DOI link |
MMD-41 | Fe2Co3N | 4 | 24 | orthorhombic | Amm2 [38] | -0.008 | 0.059 | AGA search | 1.51 | 1.67 | c | 1.39 | 1.67 | 0.28 | . | . | DFT | DOI link |
MMD-45 | Fe4CoN | 4 | 24 | orthorhombic | Amm2 [38] | -0.018 | 0.060 | AGA search | 1.85 | 1.99 | c | 1.12 | 1.15 | 0.04 | . | . | 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-5 | FeCo5N2 | 2 | 16 | orthorhombic | Amm2 [38] | 0.063 | 0.096 | AGA search | 1.06 | 1.25 | c | 0.63 | 1.35 | 0.71 | . | . | DFT | DOI link |
MMD-22 | FeCo3N | 4 | 20 | tetragonal | I4mm [107] | 0.011 | 0.064 | AGA search | 1.47 | 1.65 | c | 1.27 | . | . | . | . | DFT | DOI link |
MMD-48 | FeCo5N | 2 | 14 | tetragonal | P4mm [99] | 0.015 | 0.053 | AGA search | 1.49 | 1.64 | c | 0.53 | . | . | . | . | DFT | DOI link |
MMD-42 | Fe3Co2N | 4 | 24 | orthorhombic | Amm2 [38] | -0.018 | 0.071 | AGA search | 1.57 | 1.74 | c | 0.90 | 1.09 | 0.18 | . | . | DFT | DOI link |
MMD-44 | Fe3Co2N | 4 | 24 | orthorhombic | Amm2 [38] | -0.014 | 0.076 | AGA search | 1.60 | 1.77 | c | 0.88 | 1.05 | 0.17 | . | . | DFT | DOI link |
MMD-25 | Fe3Co5N2 | 2 | 20 | tetragonal | I-4m2 [119] | 0.002 | 0.068 | AGA search | 1.51 | 1.70 | c | 1.58 | . | . | . | . | DFT | DOI link |
MMD-53 | Fe3Co3N | 2 | 14 | orthorhombic | Pmmm [47] | -0.019 | 0.058 | AGA search | 1.59 | 1.74 | c | 0.70 | 0.71 | 0.01 | . | . | DFT | DOI link |
MMD-55 | Fe3Co3N | 2 | 14 | tetragonal | P4/mmm [123] | -0.011 | 0.066 | AGA search | 1.72 | 1.86 | c | 1.37 | . | . | . | . | DFT | DOI link |
MMD-68 | Fe3Co4N | 4 | 32 | orthorhombic | Amm2 [38] | -0.007 | 0.060 | AGA search | 1.70 | 1.84 | c | 1.84 | 1.79 | -0.06 | . | . | DFT | DOI link |
MMD-64 | Fe2Co5N | 4 | 32 | orthorhombic | Amm2 [38] | 0.004 | 0.054 | AGA search | 1.58 | 1.73 | c | 1.56 | 1.73 | 0.17 | . | . | DFT | DOI link |
MMD-60 | Fe5CoN | 2 | 14 | tetragonal | P4mm [99] | -0.010 | 0.057 | AGA search | 1.92 | 2.05 | c | 1.52 | . | . | . | . | 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-77 | Fe6CoN | 4 | 32 | orthorhombic | Amm2 [38] | -0.018 | 0.041 | AGA search | 1.98 | 2.12 | c | 0.73 | 0.63 | -0.09 | . | . | DFT | DOI link |
MMD-83 | Fe2Co6N | 1 | 9 | tetragonal | P4/mmm [123] | -0.008 | 0.036 | AGA search | 1.51 | 1.66 | c | 1.02 | . | . | . | . | DFT | DOI link |
MMD-85 | Fe3Co5N | 1 | 9 | orthorhombic | Pmmm [47] | -0.012 | 0.048 | AGA search | 1.56 | 1.70 | c | 0.01 | -1.12 | -1.13 | . | . | DFT | DOI link |
MMD-89 | Fe5Co3N | 2 | 18 | tetragonal | I-4m2 [119] | -0.020 | 0.063 | AGA search | 1.91 | 2.03 | c | 1.09 | . | . | . | . | DFT | DOI link |
MMD-70 | Fe4Co3N | 2 | 16 | orthorhombic | Amm2 [38] | -0.017 | 0.067 | AGA search | 1.80 | 1.94 | c | 1.51 | 1.52 | 0.01 | . | . | DFT | DOI link |
MMD-73 | Fe5Co2N | 4 | 32 | orthorhombic | Amm2 [38] | -0.024 | 0.056 | AGA search | 1.95 | 2.09 | c | 0.83 | 0.78 | -0.05 | . | . | DFT | DOI link |
MMD-52 | Fe2Co4N | 2 | 14 | orthorhombic | Pmm2 [25] | -0.012 | 0.046 | AGA search | 1.56 | 1.71 | c | 0.90 | 0.97 | 0.07 | . | . | DFT | DOI link |
MMD-75 | Fe5Co2N | 4 | 32 | orthorhombic | Amm2 [38] | -0.020 | 0.060 | AGA search | 1.91 | 2.05 | c | 1.46 | 1.40 | -0.06 | . | . | DFT | DOI link |
MMD-78 | Fe6CoN | 4 | 32 | orthorhombic | Amm2 [38] | -0.017 | 0.043 | AGA search | 1.98 | 2.10 | c | 1.12 | 1.13 | 0.01 | . | . | DFT | DOI link |
MMD-84 | Fe3Co5N | 2 | 18 | tetragonal | I4mm [107] | -0.015 | 0.045 | AGA search | 1.41 | 1.57 | c | 0.36 | . | . | . | . | DFT | DOI link |
MMD-76 | Fe6CoN | 4 | 32 | orthorhombic | Amm2 [38] | -0.024 | 0.036 | AGA search | 2.04 | 2.17 | c | 0.23 | 0.11 | -0.12 | . | . | DFT | DOI link |
MMD-51 | Fe2Co4N | 2 | 14 | tetragonal | P4/mmm [123] | -0.017 | 0.041 | AGA search | 1.57 | 1.72 | c | 0.54 | . | . | . | . | DFT | DOI link |