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-141 | Co7N | 2 | 16 | triclinic | P-1 [2] | 0.051 | 0.051 | AGA search | 1.19 | 1.36 | . | . | . | . | . | . | DFT | DOI link |
MMD-135 | Co6N | 2 | 14 | triclinic | P-1 [2] | 0.065 | 0.065 | AGA search | 1.28 | 1.45 | . | . | . | . | . | . | DFT | DOI link |
MMD-273 | Co7N | 2 | 16 | triclinic | P-1 [2] | 0.051 | 0.051 | AGA search | 1.19 | 1.36 | . | . | . | . | . | . | DFT | MS |
MMD-313 | Co7N | 2 | 16 | triclinic | P-1 [2] | 0.051 | 0.051 | AGA search | 1.19 | 1.36 | . | . | . | . | . | . | DFT | MS |
MMD-314 | Co7N | 2 | 16 | triclinic | P-1 [2] | 0.051 | 0.051 | AGA search | 1.19 | 1.36 | . | . | . | . | . | . | DFT | MS |
MMD-312 | Co7N | 2 | 16 | triclinic | P-1 [2] | 0.051 | 0.051 | AGA search | 1.19 | 1.36 | . | . | . | . | . | . | DFT | MS |
MMD-517 | ZrCo8 | 2 | 18 | triclinic | P-1 [2] | -0.053 | 0.074 | AGA search | 1.24 | 1.21 | . | . | . | . | . | . | DFT | MS |
MMD-660 | Zr2Co15N | 1 | 18 | triclinic | P-1 [2] | -0.112 | 0.188 | AGA search | 1.20 | 1.17 | . | . | . | . | . | . | DFT | MS |
MMD-512 | ZrCo7 | 2 | 16 | triclinic | P-1 [2] | -0.071 | 0.072 | AGA search | 1.21 | 1.16 | . | . | . | . | . | . | DFT | MS |
MMD-570 | Zr2Co13N | 2 | 32 | triclinic | P-1 [2] | -0.157 | 0.136 | AGA search | 1.19 | 1.15 | . | . | . | . | . | . | DFT | MS |
MMD-684 | ZrCo5N2 | 2 | 16 | triclinic | P-1 [2] | -0.245 | 0.178 | AGA search | 0.79 | 0.81 | . | . | . | . | . | . | DFT | MS |
MMD-801 | Fe3Co3S2 | 2 | 16 | triclinic | P-1 [2] | -0.103 | 0.186 | AGA search | 1.45 | 1.21 | c | 0.25 | 0.44 | 0.19 | . | . | DFT | MS |
MMD-993 | MnP4 | 6 | 30 | triclinic | P-1 [2] | -0.362 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-569522 |
MMD-524 | ZrCo9 | 4 | 40 | triclinic | P-1 [2] | -0.059 | 0.055 | AGA search | 1.28 | 1.26 | . | . | . | . | . | . | DFT | MS |
MMD-594 | Zr(Co3N)2 | 2 | 18 | triclinic | P-1 [2] | -0.163 | 0.238 | AGA search | 0.84 | 0.89 | . | . | . | . | . | . | DFT | MS |
MMD-661 | Zr2Co16N | 1 | 19 | triclinic | P-1 [2] | -0.110 | 0.138 | AGA search | 1.16 | 1.15 | . | . | . | . | . | . | DFT | MS |
MMD-759 | Fe3S | 4 | 16 | triclinic | P-1 [2] | -0.072 | 0.182 | AGA search | 1.44 | 1.40 | a | -1.28 | -1.21 | 0.07 | . | . | DFT | MS |
MMD-772 | FeCo5S2 | 2 | 16 | triclinic | P-1 [2] | -0.025 | 0.250 | AGA search | 0.81 | 0.84 | c | 0.88 | 1.24 | 0.36 | . | . | DFT | MS |
MMD-928 | Mn6Ga29 | 2 | 70 | triclinic | P-1 [2] | -0.123 | 0.010 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1196402 |
MMD-540 | Zr2Co12B | 2 | 30 | triclinic | P-1 [2] | -0.149 | 0.068 | AGA search | 0.99 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-563 | Zr2Co14C | 2 | 34 | triclinic | P-1 [2] | -0.086 | 0.090 | AGA search | 1.10 | 1.08 | . | . | . | . | . | . | DFT | MS |
MMD-595 | Zr(Co3N)2 | 2 | 18 | triclinic | P-1 [2] | -0.164 | 0.238 | AGA search | 0.83 | 0.89 | . | . | . | . | . | . | DFT | MS |
MMD-764 | Fe3S | 4 | 16 | triclinic | P-1 [2] | -0.072 | 0.182 | AGA search | 1.44 | 1.40 | b | 0.58 | -0.29 | -0.86 | . | . | DFT | MS |
MMD-498 | ZrCo7 | 2 | 16 | triclinic | P-1 [2] | -0.071 | 0.072 | AGA search | 1.20 | 1.16 | . | . | . | . | . | . | DFT | MS |
MMD-516 | ZrCo8 | 2 | 18 | triclinic | P-1 [2] | -0.054 | 0.073 | AGA search | 1.25 | 1.21 | . | . | . | . | . | . | DFT | MS |
MMD-499 | ZrCo8 | 2 | 18 | triclinic | P-1 [2] | -0.060 | 0.067 | AGA search | 1.25 | 1.21 | . | . | . | . | . | . | DFT | MS |
MMD-568 | Zr2Co11N | 2 | 28 | triclinic | P-1 [2] | -0.205 | 0.145 | AGA search | 1.09 | 1.07 | . | . | . | . | . | . | DFT | MS |
MMD-597 | Zr(Co3N)2 | 2 | 18 | triclinic | P-1 [2] | -0.163 | 0.134 | AGA search | 0.84 | 0.89 | . | . | . | . | . | . | DFT | MS |
MMD-985 | MnP4 | 2 | 10 | triclinic | P-1 [2] | -0.361 | 0.000 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-487 |
MMD-501 | ZrCo9 | 2 | 20 | triclinic | P-1 [2] | -0.059 | 0.055 | AGA search | 1.28 | 1.26 | . | . | . | . | . | . | DFT | MS |
MMD-520 | ZrCo8 | 4 | 36 | triclinic | P-1 [2] | -0.072 | 0.055 | AGA search | 1.27 | 1.23 | . | . | . | . | . | . | DFT | MS |
MMD-514 | ZrCo7 | 4 | 32 | triclinic | P-1 [2] | -0.085 | 0.058 | AGA search | 1.20 | 1.16 | . | . | . | . | . | . | DFT | MS |
MMD-515 | ZrCo8 | 2 | 18 | triclinic | P-1 [2] | -0.054 | 0.073 | AGA search | 1.25 | 1.21 | . | . | . | . | . | . | DFT | MS |
MMD-518 | ZrCo8 | 2 | 18 | triclinic | P-1 [2] | -0.053 | 0.074 | AGA search | 1.28 | 1.24 | . | . | . | . | . | . | DFT | MS |
MMD-538 | Zr2Co12B | 2 | 30 | triclinic | P-1 [2] | -0.148 | 0.068 | AGA search | 0.97 | 0.95 | . | . | . | . | . | . | DFT | MS |
MMD-537 | Zr2Co11B | 2 | 28 | triclinic | P-1 [2] | -0.162 | 0.070 | AGA search | 0.93 | 0.91 | . | . | . | . | . | . | DFT | MS |
MMD-541 | Zr2Co12B | 2 | 30 | triclinic | P-1 [2] | -0.146 | 0.070 | AGA search | 1.01 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-579 | Zr2Co13B | 1 | 16 | triclinic | P-1 [2] | -0.124 | 0.078 | AGA search | 0.98 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-547 | Zr2Co16B | 2 | 38 | triclinic | P-1 [2] | -0.106 | 0.065 | AGA search | 1.13 | 1.12 | . | . | . | . | . | . | DFT | MS |
MMD-803 | Fe3Co3S2 | 2 | 16 | triclinic | P-1 [2] | -0.103 | 0.187 | AGA search | 1.44 | 1.21 | c | 0.24 | 0.44 | 0.20 | . | . | DFT | MS |
MMD-980 | Mn4Al11 | 1 | 15 | triclinic | P-1 [2] | -0.268 | 0 (stable) | MP | 0.07 | 0.06 | . | . | . | . | . | . | DFT | mp-2856 |
MMD-522 | ZrCo9 | 2 | 20 | triclinic | P-1 [2] | -0.059 | 0.055 | AGA search | 1.28 | 1.26 | . | . | . | . | . | . | DFT | MS |
MMD-578 | Zr2Co13B | 1 | 16 | triclinic | P-1 [2] | -0.124 | 0.078 | AGA search | 0.99 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-752 | Fe6Si | 4 | 28 | triclinic | P-1 [2] | -0.163 | 0.020 | AGA search | 1.76 | 1.82 | . | . | . | . | . | . | DFT | DOI link |
MMD-755 | Fe7Si | 4 | 32 | triclinic | P-1 [2] | -0.149 | 0.011 | AGA search | 1.84 | 1.90 | . | . | . | . | . | . | DFT | DOI link |
MMD-738 | Fe8Si | 4 | 36 | triclinic | P-1 [2] | -0.134 | 0.008 | AGA search | 1.89 | 1.94 | . | . | . | . | . | . | DFT | DOI link |
MMD-497 | ZrCo6 | 2 | 14 | triclinic | P-1 [2] | -0.091 | 0.072 | AGA search | 1.15 | 1.09 | . | . | . | . | . | . | DFT | MS |
MMD-502 | ZrCo9 | 2 | 20 | triclinic | P-1 [2] | -0.058 | 0.056 | AGA search | 1.27 | 1.25 | . | . | . | . | . | . | DFT | MS |
MMD-539 | Zr2Co12B | 2 | 30 | triclinic | P-1 [2] | -0.149 | 0.068 | AGA search | 0.99 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-591 | Zr2Co13C | 1 | 16 | triclinic | P-1 [2] | -0.090 | 0.096 | AGA search | 1.06 | 1.04 | . | . | . | . | . | . | DFT | MS |