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-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-103 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | DOI link |
MMD-202 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-205 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-223 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-217 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-211 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-216 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-201 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-207 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.065 | 0.065 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-209 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-286 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-204 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-208 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-220 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-221 | Co2N | 8 | 24 | orthorhombic | Pnnm [58] | 0.065 | 0.065 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-212 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.065 | 0.065 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-215 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-219 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-287 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-203 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-206 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-214 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-218 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-222 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0.00 | 0.00 | . | . | . | . | . | . | DFT | MS |
MMD-904 | MnB4 | 2 | 10 | orthorhombic | Pnnm [58] | -0.280 | 0.007 | MP | 0.11 | 0.18 | c | 0.22 | 0.12 | -0.10 | . | . | DFT | mp-1078253 |
MMD-901 | MnS2 | 2 | 6 | orthorhombic | Pnnm [58] | -0.531 | 0.037 | MP | 0.32 | 0.27 | b | 0.30 | -0.18 | -0.48 | . | . | DFT | mp-1018804 |
MMD-1005 | Mn14Si23 | 2 | 74 | orthorhombic | Pnnm [58] | 0.161 | 0.586 | MP | 0.54 | 0.49 | . | . | . | . | . | . | DFT | mp-650285 |
MMD-1011 | MnP2 | 2 | 6 | orthorhombic | Pnnm [58] | -0.434 | 0.037 | MP | 0.33 | 0.29 | a | -0.41 | -0.19 | 0.22 | . | . | DFT | mp-754064 |
MMD-1066 | FeN2 | 2 | 6 | orthorhombic | Pnnm [58] | 0.179 | 0.268 | MP | 0.04 | 0.06 | c | 1.14 | 0.99 | -0.15 | . | . | DFT | mp-1080202 |
MMD-1065 | FeB4 | 2 | 10 | orthorhombic | Pnnm [58] | -0.176 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1079437 |
MMD-1160 | FeS2 | 2 | 6 | orthorhombic | Pnnm [58] | -0.528 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1522 |
MMD-1172 | Fe2C | 2 | 6 | orthorhombic | Pnnm [58] | 0.006 | 0.006 | MP | 1.07 | 1.32 | a | -1.01 | 0.29 | 1.30 | . | . | DFT | mp-1871 |
MMD-1176 | FeP2 | 2 | 6 | orthorhombic | Pnnm [58] | -0.545 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-20027 |
MMD-1177 | FeAs2 | 2 | 6 | orthorhombic | Pnnm [58] | -0.250 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-2008 |
MMD-1266 | FeSe2 | 2 | 6 | orthorhombic | Pnnm [58] | -0.355 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-760 |
MMD-1305 | CoAs2 | 2 | 6 | orthorhombic | Pnnm [58] | -0.288 | 0.020 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1018672 |
MMD-1397 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.065 | 0.065 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-22631 |
MMD-1388 | CoSe2 | 2 | 6 | orthorhombic | Pnnm [58] | -0.294 | 0 (stable) | MP | 0.19 | 0.13 | a | -0.01 | 0.11 | 0.12 | . | . | DFT | mp-20862 |
MMD-1396 | Co2C | 2 | 6 | orthorhombic | Pnnm [58] | 0.049 | 0.049 | MP | 0.03 | 0.04 | c | 0.15 | 0.04 | -0.12 | . | . | DFT | mp-22488 |
MMD-1416 | Al13Co4 | 6 | 102 | orthorhombic | Pnnm [58] | -0.383 | 0.009 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-30751 |
MMD-1428 | Y3Co2 | 4 | 20 | orthorhombic | Pnnm [58] | -0.154 | 0.011 | MP | 0.01 | 0.00 | . | . | . | . | . | . | DFT | mp-616512 |
MMD-1464 | NiSe2 | 2 | 6 | orthorhombic | Pnnm [58] | -0.239 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1071078 |
MMD-1634 | NiS2 | 2 | 6 | orthorhombic | Pnnm [58] | -0.243 | 0.055 | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-849059 |
MMD-1557 | NiAs2 | 2 | 6 | orthorhombic | Pnnm [58] | -0.247 | 0 (stable) | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-19814 |
MMD-1975 | Co(C2N3)2 | 2 | 22 | orthorhombic | Pnnm [58] | 0.346 | . | MP | 0.27 | 0.22 | . | . | . | . | . | . | DFT | mp-22403 |
MMD-2143 | Zr6FeS2 | 4 | 36 | orthorhombic | Pnnm [58] | -0.821 | . | MP | 0.00 | 0.00 | . | . | . | . | . | . | DFT | mp-1207526 |
MMD-2151 | Y(Fe2Ge)2 | 2 | 14 | orthorhombic | Pnnm [58] | -0.327 | . | MP | 1.16 | 0.91 | . | . | . | . | . | . | DFT | mp-1207830 |
MMD-2327 | Fe4Se3N2 | 2 | 18 | orthorhombic | Pnnm [58] | 0.129 | . | MP | 0.16 | 0.14 | . | . | . | . | . | . | DFT | mp-1247160 |
MMD-2774 | MnGaNi2 | 14 | 56 | orthorhombic | Pnnm [58] | -0.270 | . | MP | 1.04 | 1.01 | . | . | . | . | . | . | DFT | mp-606675 |