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-949 | Mn3Ga | 3 | 12 | trigonal | R-3m [166] | 0.116 | 0.171 | MP | 0.35 | 0.33 | c | 0.85 | . | . | . | . | DFT | mp-1221851 |
MMD-856 | Zn | 9 | 9 | trigonal | R-3m [166] | 0.004 | 0.004 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1187812 |
MMD-939 | MnPt | 3 | 6 | trigonal | R-3m [166] | 0.013 | 0.355 | MP | 1.74 | 1.50 | ab plane | -5.01 | . | . | . | . | DFT | mp-1221545 |
MMD-855 | Y | 9 | 9 | trigonal | R-3m [166] | 0.005 | 0.005 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1187739 |
MMD-941 | MnZn3 | 3 | 12 | trigonal | R-3m [166] | 0.095 | 0.114 | MP | 0.74 | 0.60 | ab plane | -1.06 | . | . | . | . | DFT | mp-1221570 |
MMD-944 | Mn4Cu | 3 | 15 | trigonal | R-3m [166] | 0.141 | 0.141 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1221725 |
MMD-947 | Mn4Ga | 3 | 15 | trigonal | R-3m [166] | 0.122 | 0.166 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1221812 |
MMD-950 | Mn3Ge | 3 | 12 | trigonal | R-3m [166] | 0.199 | 0.253 | MP | 0.25 | 0.23 | ab plane | -0.49 | . | . | . | . | DFT | mp-1222005 |
MMD-1004 | MnGa | 39 | 78 | trigonal | R-3m [166] | -0.063 | 0.047 | MP | 1.22 | 0.97 | . | . | . | . | . | . | DFT | mp-636105 |
MMD-1032 | MnS2 | 3 | 9 | trigonal | R-3m [166] | -0.568 | 0 (stable) | MP | 0.99 | 0.48 | ab plane | -0.12 | . | . | . | . | DFT | mvc-14047 |
MMD-1075 | Y2Fe17 | 3 | 57 | trigonal | R-3m [166] | -0.014 | 0.021 | MP | 1.97 | 1.71 | ab plane | -1.57 | . | . | . | . | DFT | mp-1105569 |
MMD-1138 | FeCu4 | 3 | 15 | trigonal | R-3m [166] | 0.065 | 0.065 | MP | 0.50 | 0.50 | c | 1.95 | . | . | . | . | DFT | mp-1224977 |
MMD-1148 | Fe4N | 3 | 15 | trigonal | R-3m [166] | 0.155 | 0.210 | MP | 1.32 | 1.58 | ab plane | -0.41 | . | . | . | . | DFT | mp-1225203 |
MMD-1141 | FeNi3 | 3 | 12 | trigonal | R-3m [166] | -0.011 | 0.077 | MP | 1.11 | 1.17 | c | 0.35 | . | . | . | . | DFT | mp-1225078 |
MMD-1137 | FeNi | 3 | 6 | trigonal | R-3m [166] | 0.002 | 0.071 | MP | 1.61 | 1.66 | c | 0.77 | . | . | . | . | DFT | mp-1224976 |
MMD-1125 | Fe3Pt | 3 | 12 | trigonal | R-3m [166] | 0.024 | 0.144 | MP | 2.11 | 1.86 | c | 4.47 | . | . | . | . | DFT | mp-1224766 |
MMD-1128 | Fe3Ni | 3 | 12 | trigonal | R-3m [166] | 0.089 | 0.123 | MP | 2.02 | 2.09 | c | 1.39 | . | . | . | . | DFT | mp-1224827 |
MMD-1237 | Fe7Mo6 | 3 | 39 | trigonal | R-3m [166] | -0.010 | 0 (stable) | MP | 0.51 | 0.46 | ab plane | -0.36 | . | . | . | . | DFT | mp-569594 |
MMD-1294 | FeS2 | 12 | 36 | trigonal | R-3m [166] | -0.284 | 0.245 | MP | 0.61 | 0.42 | ab plane | -0.45 | . | . | . | . | DFT | mvc-13558 |
MMD-1292 | FeS2 | 3 | 9 | trigonal | R-3m [166] | -0.324 | 0.204 | MP | 0.60 | 0.33 | ab plane | -1.03 | . | . | . | . | DFT | mvc-11234 |
MMD-1265 | Fe3S4 | 3 | 21 | trigonal | R-3m [166] | -0.309 | 0.208 | MP | 0.19 | 0.15 | . | . | . | . | . | . | DFT | mp-7096 |
MMD-1335 | Y2Co7 | 6 | 54 | trigonal | R-3m [166] | -0.143 | 0.004 | MP | 0.98 | 0.80 | . | . | . | . | . | . | DFT | mp-1188333 |
MMD-1366 | Co3Pt | 3 | 12 | trigonal | R-3m [166] | 0.050 | 0.141 | MP | 1.37 | 1.28 | c | 1.89 | . | . | . | . | DFT | mp-1226450 |
MMD-1360 | CoNi | 3 | 6 | trigonal | R-3m [166] | 0.006 | 0.023 | MP | 1.17 | 1.26 | c | 1.21 | . | . | . | . | DFT | mp-1226076 |
MMD-1355 | CoPt | 3 | 6 | trigonal | R-3m [166] | -0.016 | 0.064 | MP | 1.09 | 0.93 | c | 10.30 | . | . | . | . | DFT | mp-1225998 |
MMD-1354 | GaCo4 | 3 | 15 | trigonal | R-3m [166] | 0.059 | 0.153 | MP | 1.24 | 1.24 | c | 0.55 | . | . | . | . | DFT | mp-1224812 |
MMD-1357 | Co4Ge | 3 | 15 | trigonal | R-3m [166] | 0.146 | 0.226 | MP | 1.21 | 1.20 | ab plane | -1.20 | . | . | . | . | DFT | mp-1226010 |
MMD-1368 | AlCo4 | 3 | 15 | trigonal | R-3m [166] | -0.030 | 0.208 | MP | 1.19 | 1.20 | c | 0.53 | . | . | . | . | DFT | mp-1228933 |
MMD-1361 | CoPt3 | 3 | 12 | trigonal | R-3m [166] | -0.044 | 0.011 | MP | 0.71 | 0.56 | c | 5.23 | . | . | . | . | DFT | mp-1226089 |
MMD-1421 | Co7Mo6 | 3 | 39 | trigonal | R-3m [166] | -0.039 | 0.006 | MP | 0.16 | 0.14 | ab plane | -0.60 | . | . | . | . | DFT | mp-567747 |
MMD-1452 | CoS2 | 3 | 9 | trigonal | R-3m [166] | -0.262 | 0.105 | MP | 0.06 | 0.03 | . | . | . | . | . | . | DFT | mvc-11233 |
MMD-1436 | Nb6Co7 | 3 | 39 | trigonal | R-3m [166] | -0.186 | 0 (stable) | MP | 0.13 | 0.11 | . | . | . | . | . | . | DFT | mp-7250 |
MMD-1477 | Nb6Ni7 | 3 | 39 | trigonal | R-3m [166] | -0.230 | 0.008 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1105044 |
MMD-1442 | YCo | 6 | 12 | trigonal | R-3m [166] | -0.194 | 0 (stable) | MP | 0.10 | 0.05 | . | . | . | . | . | . | DFT | mp-865373 |
MMD-1405 | YCo3 | 9 | 36 | trigonal | R-3m [166] | -0.160 | 0 (stable) | MP | 0.90 | 0.71 | c | 1.39 | . | . | . | . | DFT | mp-2588 |
MMD-1604 | YNi3 | 9 | 36 | trigonal | R-3m [166] | -0.401 | 0 (stable) | MP | 0.07 | 0.05 | . | . | . | . | . | . | DFT | mp-569196 |
MMD-1520 | SiNi3 | 3 | 12 | trigonal | R-3m [166] | -0.160 | 0.295 | MP | 0.09 | 0.09 | ab plane | -0.21 | . | . | . | . | DFT | mp-1219285 |
MMD-1530 | CuNi | 3 | 6 | trigonal | R-3m [166] | 0.020 | 0.020 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1225687 |
MMD-1611 | Y2Ni7 | 6 | 54 | trigonal | R-3m [166] | -0.380 | 0 (stable) | MP | 0.13 | 0.11 | . | . | . | . | . | . | DFT | mp-574339 |
MMD-1664 | NiS2 | 3 | 9 | trigonal | R-3m [166] | -0.237 | 0.062 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mvc-11598 |
MMD-1518 | ZnNi4 | 3 | 15 | trigonal | R-3m [166] | -0.033 | 0.066 | MP | 0.36 | 0.38 | ab plane | -0.55 | . | . | . | . | DFT | mp-1215582 |
MMD-1522 | NiPt | 3 | 6 | trigonal | R-3m [166] | -0.044 | 0.047 | MP | 0.51 | 0.44 | c | 3.01 | . | . | . | . | DFT | mp-1220052 |
MMD-1523 | Ni4Ge | 3 | 15 | trigonal | R-3m [166] | 0.083 | 0.305 | MP | 0.32 | 0.32 | ab plane | -0.02 | . | . | . | . | DFT | mp-1220076 |
MMD-1584 | Ni17S18 | 3 | 105 | trigonal | R-3m [166] | -0.286 | 0.094 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-28105 |
MMD-1526 | MnNi | 3 | 6 | trigonal | R-3m [166] | 0.109 | 0.180 | MP | 0.50 | 0.54 | ab plane | -0.34 | . | . | . | . | DFT | mp-1221588 |
MMD-1691 | Zr3N4 | 3 | 21 | trigonal | R-3m [166] | -1.499 | 0.048 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-754353 |
MMD-1525 | NbNi | 39 | 78 | trigonal | R-3m [166] | -0.225 | 0 (stable) | MP | 0.01 | 0.01 | . | . | . | . | . | . | DFT | mp-1220799 |
MMD-1759 | Y(Co2B)6 | 3 | 57 | trigonal | R-3m [166] | -0.363 | 0 (stable) | MP | 0.37 | 0.43 | . | . | . | . | . | . | DFT | mp-1188251 |
MMD-1826 | Zr2CoMo3 | 3 | 18 | trigonal | R-3m [166] | -0.130 | . | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1215484 |
MMD-1844 | Y2AlCo3 | 3 | 18 | trigonal | R-3m [166] | -0.278 | . | MP | 0.06 | 0.04 | . | . | . | . | . | . | DFT | mp-1216136 |