Materials ID
stringlengths 5
8
| Formula
stringlengths 1
14
| l
int64 1
72
| Atomic sites per cell
int64 1
252
| Crystal system
stringclasses 7
values | Space group [Number]
stringclasses 139
values | Formation energy (eV/atom)
float64 -1.82
2.07
| Energy relative to convex hull (eV/atom)
stringclasses 394
values | Structure search
stringclasses 18
values | Averaged magnetic moment (μB/atom)
float64 0
2.72
| Magnetic polarization, Js (T)
float64 0
2.5
| Magnetic easy axis
stringclasses 6
values | Magnetic anisotropy constants: Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3)
stringclasses 386
values | Magnetic anisotropy constants: Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3).1
stringclasses 242
values | Magnetic anisotropy constants: Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3).2
stringclasses 208
values | Magnetic anisotropy constants: Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3).3
stringclasses 26
values | Curie temperature, TC (K)
stringclasses 4
values | Methods
stringclasses 1
value | References
stringlengths 2
11
|
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MMD-301 | Co5N | 4 | 24 | orthorhombic | Cmcm [63] | 0.063 | 0.063 | AGA search | 1.25 | 1.41 | c | 0.04 | -0.97 | -1.01 | . | . | DFT | MS |
MMD-302 | Co5N | 4 | 24 | orthorhombic | Cmcm [63] | 0.063 | 0.063 | AGA search | 1.25 | 1.41 | c | 0.04 | -0.96 | -1 | . | . | DFT | MS |
MMD-303 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.063 | 0.063 | AGA search | 1.26 | 1.42 | a | -0.51 | -0.26 | 0.24 | . | . | DFT | MS |
MMD-304 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.063 | 0.063 | AGA search | 1.26 | 1.42 | a | -0.5 | -0.26 | 0.24 | . | . | DFT | MS |
MMD-305 | Co5N | 2 | 12 | tetragonal | I4/m [87] | 0.063 | 0.063 | AGA search | 1.14 | 1.3 | ab plane | -2.43 | . | . | . | . | DFT | MS |
MMD-306 | Co5N | 4 | 24 | orthorhombic | Cmcm [63] | 0.063 | 0.063 | AGA search | 1.25 | 1.41 | c | 0.05 | -0.96 | -1.01 | . | . | DFT | MS |
MMD-307 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.063 | 0.063 | AGA search | 1.26 | 1.42 | a | -0.51 | -0.27 | 0.24 | . | . | DFT | MS |
MMD-308 | Co6N | 2 | 14 | triclinic | P1 [1] | 0.059 | 0.059 | AGA search | 1.17 | 1.33 | . | . | . | . | . | . | DFT | MS |
MMD-309 | Co6N | 2 | 14 | monoclinic | C2/m [12] | 0.062 | 0.062 | AGA search | 1.15 | 1.32 | a | -0.24 | 0.68 | 0.92 | . | . | DFT | MS |
MMD-310 | Co6N | 2 | 14 | triclinic | P1 [1] | 0.059 | 0.059 | AGA search | 1.17 | 1.33 | . | . | . | . | . | . | DFT | MS |
MMD-311 | Co6N | 2 | 14 | monoclinic | C2/m [12] | 0.062 | 0.062 | AGA search | 1.15 | 1.32 | a | -0.24 | 0.68 | 0.92 | . | . | DFT | MS |
MMD-312 | 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-315 | Co8N | 4 | 36 | cubic | Fm-3m [225] | 0.039 | 0.039 | AGA search | 1.29 | 1.45 | a | . | . | . | 0 | . | DFT | MS |
MMD-316 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.041 | 0.041 | AGA search | 1.23 | 1.39 | a | -0.53 | -0.36 | 0.17 | . | . | 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-318 | Co8N | 2 | 18 | orthorhombic | Cmmm [65] | 0.043 | 0.043 | AGA search | 1.3 | 1.45 | a | -0.97 | -1.5 | -0.53 | . | . | DFT | MS |
MMD-319 | Co8N | 4 | 36 | cubic | Fm-3m [225] | 0.039 | 0.039 | AGA search | 1.28 | 1.45 | a | . | . | . | 0 | . | DFT | MS |
MMD-320 | Co8N | 4 | 36 | cubic | Fm-3m [225] | 0.039 | 0.039 | AGA search | 1.28 | 1.45 | a | . | . | . | 0 | . | DFT | MS |
MMD-321 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.041 | 0.041 | AGA search | 1.35 | 1.51 | c | 0.3 | 0.16 | -0.14 | . | . | DFT | MS |
MMD-322 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.041 | 0.041 | AGA search | 1.35 | 1.51 | c | 0.18 | 0.11 | -0.08 | . | . | DFT | MS |
MMD-323 | Co3Si | 4 | 16 | orthorhombic | Cmcm [63] | -0.32 | 0.017 | AGA search | 0.72 | 0.78 | c | 0.04 | -0.24 | -0.28 | . | . | DFT | MS |
MMD-324 | Co3Si | 4 | 16 | orthorhombic | Cmcm [63] | -0.331 | 0.007 | AGA search | 0.73 | 0.8 | c | 0.38 | -0.07 | -0.45 | . | . | DFT | MS |
MMD-325 | Co3Si | 2 | 8 | hexagonal | P6_3/mmc [194] | -0.263 | 0.075 | AGA search | 0.65 | 0.72 | ab plane | -2.3 | . | . | . | . | DFT | MS |
MMD-326 | Co3Si | 2 | 8 | hexagonal | P6_3/mmc [194] | -0.266 | 0.072 | AGA search | 0.71 | 0.78 | ab plane | -2.84 | . | . | . | . | DFT | MS |
MMD-327 | Co3Si | 4 | 16 | orthorhombic | Cmcm [63] | -0.331 | 0.007 | AGA search | 0.73 | 0.8 | c | 0.35 | -0.07 | -0.42 | . | . | DFT | MS |
MMD-328 | Co3Si | 4 | 16 | orthorhombic | Cmcm [63] | -0.331 | 0.007 | AGA search | 0.73 | 0.8 | c | 0.36 | -0.08 | -0.44 | . | . | DFT | MS |
MMD-329 | Co3Si | 4 | 16 | orthorhombic | Cmcm [63] | -0.331 | 0.007 | AGA search | 0.73 | 0.8 | c | 0.37 | -0.07 | -0.44 | . | . | DFT | MS |
MMD-330 | Co3Si | 4 | 16 | orthorhombic | Cmcm [63] | -0.331 | 0.007 | AGA search | 0.73 | 0.8 | c | 0.35 | -0.08 | -0.44 | . | . | DFT | MS |
MMD-331 | Co3Si | 4 | 16 | orthorhombic | Cmcm [63] | -0.331 | 0.007 | AGA search | 0.73 | 0.8 | c | 0.37 | -0.1 | -0.47 | . | . | DFT | MS |
MMD-332 | Co3Si | 4 | 16 | orthorhombic | Cmcm [63] | -0.331 | 0.007 | AGA search | 0.73 | 0.8 | c | 0.36 | -0.09 | -0.45 | . | . | DFT | MS |
MMD-333 | Co3Si | 4 | 16 | orthorhombic | Cmcm [63] | -0.331 | 0.007 | AGA search | 0.73 | 0.8 | c | 0.36 | -0.09 | -0.46 | . | . | DFT | MS |
MMD-334 | Fe6Co2N | 1 | 9 | tetragonal | P4mm [99] | -0.016 | 0.058 | AGA search | 1.94 | 2.08 | ab plane | -0.46 | . | . | . | . | DFT | MS |
MMD-335 | Fe6Co2N | 1 | 9 | tetragonal | P4/mmm [123] | -0.016 | 0.058 | AGA search | 1.91 | 2.06 | c | 0.04 | . | . | . | . | DFT | MS |
MMD-336 | Fe6Co2N | 2 | 18 | orthorhombic | Imm2 [44] | -0.001 | 0.072 | AGA search | 1.97 | 2.1 | c | 1.5 | 1.2 | -0.29 | . | . | DFT | MS |
MMD-337 | Fe4Co4N | 2 | 18 | tetragonal | I4/mmm [139] | -0.015 | 0.06 | AGA search | 1.83 | 1.96 | c | 1.83 | . | . | . | . | DFT | MS |
MMD-338 | Fe5CoN2 | 2 | 16 | monoclinic | C2 [5] | -0.047 | 0.045 | AGA search | 1.42 | 1.65 | a | -1.08 | -0.48 | 0.6 | . | . | DFT | MS |
MMD-339 | Fe2CoN | 4 | 16 | monoclinic | C2 [5] | -0.028 | 0.073 | AGA search | 1.28 | 1.5 | a | -1.36 | -1.3 | 0.06 | . | . | DFT | MS |
MMD-340 | Fe3Co3N2 | 1 | 8 | triclinic | P1 [1] | -0.005 | 0.079 | AGA search | 1.06 | 1.25 | . | . | . | . | . | . | DFT | MS |
MMD-341 | Fe3Co3N2 | 1 | 8 | triclinic | P1 [1] | -0.003 | 0.081 | AGA search | 1.14 | 1.34 | . | . | . | . | . | . | DFT | MS |
MMD-342 | FeCo2N | 4 | 16 | orthorhombic | C222_1 [20] | 0.016 | 0.083 | AGA search | 0.99 | 1.17 | a | -1.63 | -0.46 | 1.17 | . | . | 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] | 0.04 | 0.073 | AGA search | 0.8 | 0.95 | b | 0.2 | -0.2 | -0.4 | . | . | 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-346 | Fe7CoN2 | 1 | 10 | tetragonal | P4/mmm [123] | -0.037 | 0.037 | AGA search | 1.87 | 2.01 | c | 0.85 | . | . | . | . | DFT | MS |
MMD-347 | Fe7CoN2 | 2 | 20 | tetragonal | I4/mmm [139] | -0.033 | 0.041 | AGA search | 1.81 | 1.98 | ab plane | -0.11 | . | . | . | . | DFT | MS |
MMD-348 | Fe3CoN | 2 | 10 | orthorhombic | Pmm2 [25] | -0.036 | 0.054 | AGA search | 1.76 | 1.92 | c | 0.23 | -0.45 | -0.68 | . | . | DFT | MS |
MMD-349 | Fe5Co3N2 | 1 | 10 | orthorhombic | Pmmm [47] | -0.038 | 0.056 | AGA search | 1.65 | 1.82 | c | 0.75 | 0.13 | -0.62 | . | . | DFT | MS |
MMD-350 | Fe5Co3N2 | 1 | 10 | tetragonal | P-4m2 [115] | -0.037 | 0.057 | AGA search | 1.66 | 1.82 | ab plane | -0.29 | . | . | . | . | DFT | MS |
MMD-351 | Fe2Co2N | 1 | 5 | tetragonal | P4/mmm [123] | -0.04 | 0.041 | AGA search | 1.6 | 1.78 | ab plane | -0.31 | . | . | . | . | DFT | MS |
MMD-352 | Fe2Co2N | 2 | 10 | tetragonal | P4_2/mmc [131] | -0.037 | 0.044 | AGA search | 1.6 | 1.77 | c | 0.13 | . | . | . | . | DFT | MS |
MMD-353 | Fe3Co5N2 | 1 | 10 | orthorhombic | Pmmm [47] | -0.024 | 0.043 | AGA search | 1.55 | 1.73 | c | 0.07 | -0.01 | -0.07 | . | . | DFT | MS |
MMD-354 | FeCo3N | 1 | 5 | cubic | Pm-3m [221] | -0.004 | 0.049 | AGA search | 1.48 | 1.66 | a | . | . | . | 0 | . | DFT | MS |
MMD-355 | FeCo7N2 | 1 | 10 | tetragonal | P4/mmm [123] | 0.035 | 0.062 | AGA search | 1.37 | 1.54 | ab plane | -0.4 | . | . | . | . | DFT | MS |
MMD-356 | FeCo7N2 | 1 | 10 | triclinic | P1 [1] | 0.044 | 0.071 | AGA search | 1.02 | 1.18 | . | . | . | . | . | . | DFT | MS |
MMD-357 | FeCo7N2 | 2 | 20 | tetragonal | I4/mmm [139] | 0.043 | 0.069 | AGA search | 1.37 | 1.55 | c | 1.62 | . | . | . | . | DFT | MS |
MMD-358 | Fe4CoN | 4 | 24 | orthorhombic | Amm2 [38] | -0.018 | 0.06 | AGA search | 1.85 | 1.99 | c | 1.11 | 1.15 | 0.03 | . | . | DFT | MS |
MMD-359 | Fe3Co2N | 4 | 24 | orthorhombic | Amm2 [38] | -0.018 | 0.071 | AGA search | 1.57 | 1.74 | c | 0.9 | 1.09 | 0.18 | . | . | DFT | MS |
MMD-360 | Fe2Co3N | 4 | 24 | orthorhombic | Amm2 [38] | -0.012 | 0.055 | AGA search | 1.52 | 1.68 | c | 1.4 | 1.24 | -0.16 | . | . | DFT | MS |
MMD-361 | FeCo4N | 4 | 24 | orthorhombic | Amm2 [38] | 0.014 | 0.058 | AGA search | 1.41 | 1.57 | c | 1.06 | 1.02 | -0.04 | . | . | DFT | MS |
MMD-362 | FeCo5N | 2 | 14 | tetragonal | P4mm [99] | 0.015 | 0.053 | AGA search | 1.49 | 1.64 | c | 0.49 | . | . | . | . | DFT | MS |
MMD-363 | Fe5CoN | 2 | 14 | tetragonal | P4/mmm [123] | -0.022 | 0.045 | AGA search | 1.98 | 2.11 | c | 0.67 | . | . | . | . | DFT | MS |
MMD-364 | Fe4Co2N | 2 | 14 | tetragonal | P4mm [99] | -0.019 | 0.066 | AGA search | 1.83 | 1.97 | c | 1.57 | . | . | . | . | DFT | MS |
MMD-365 | Fe3Co3N | 2 | 14 | orthorhombic | Pmmm [47] | -0.019 | 0.058 | AGA search | 1.59 | 1.74 | a | -0.7 | 0.01 | 0.71 | . | . | DFT | MS |
MMD-366 | Fe2Co4N | 2 | 14 | tetragonal | P4/mmm [123] | -0.017 | 0.041 | AGA search | 1.57 | 1.72 | c | 0.54 | . | . | . | . | DFT | MS |
MMD-367 | Fe5Co2N | 4 | 32 | orthorhombic | Amm2 [38] | 0.014 | 0.093 | AGA search | 1.73 | 1.92 | c | 2.24 | 2.22 | -0.01 | . | . | DFT | MS |
MMD-368 | Fe4Co3N | 4 | 32 | orthorhombic | Amm2 [38] | 0.004 | 0.088 | AGA search | 1.65 | 1.83 | c | 1.96 | 1.87 | -0.08 | . | . | DFT | MS |
MMD-369 | Fe3Co4N | 4 | 32 | orthorhombic | Cmmm [65] | 0 | 0.067 | AGA search | 1.55 | 1.72 | a | -0.67 | 0.2 | 0.87 | . | . | DFT | MS |
MMD-370 | Fe7CoN | 1 | 9 | orthorhombic | Pmmm [47] | -0.016 | 0.036 | AGA search | 2.1 | 2.19 | a | -0.04 | -0.43 | -0.39 | . | . | DFT | MS |
MMD-371 | Fe7CoN | 1 | 9 | tetragonal | P4/mmm [123] | -0.01 | 0.043 | AGA search | 1.99 | 2.11 | ab plane | -0.73 | . | . | . | . | DFT | MS |
MMD-372 | Fe6Co2N | 1 | 9 | tetragonal | P4/mmm [123] | -0.023 | 0.051 | AGA search | 2.04 | 2.15 | c | 0.24 | . | . | . | . | DFT | MS |
MMD-373 | Fe6Co2N | 1 | 9 | tetragonal | P4mm [99] | -0.016 | 0.058 | AGA search | 1.94 | 2.08 | ab plane | -0.43 | . | . | . | . | DFT | MS |
MMD-374 | Fe5Co3N | 2 | 18 | tetragonal | I-4m2 [119] | -0.02 | 0.063 | AGA search | 1.91 | 2.03 | c | 1.1 | . | . | . | . | DFT | MS |
MMD-375 | Fe5Co3N | 1 | 9 | tetragonal | P4mm [99] | -0.017 | 0.065 | AGA search | 1.93 | 2.05 | c | 1.46 | . | . | . | . | DFT | MS |
MMD-376 | Fe4Co4N | 1 | 9 | tetragonal | P4/mmm [123] | -0.019 | 0.056 | AGA search | 1.84 | 1.97 | c | 1.65 | . | . | . | . | DFT | MS |
MMD-377 | Fe3Co5N | 2 | 18 | tetragonal | I4mm [107] | -0.015 | 0.045 | AGA search | 1.41 | 1.57 | c | 0.36 | . | . | . | . | DFT | MS |
MMD-378 | Fe2Co6N | 4 | 36 | cubic | Fm-3m [225] | -0.028 | 0.017 | AGA search | 1.41 | 1.57 | <111> | . | . | . | 0 | . | DFT | MS |
MMD-379 | FeCo7N | 4 | 36 | cubic | F-43m [216] | 0.008 | 0.038 | AGA search | 1.37 | 1.53 | <111> | . | . | . | 0 | . | DFT | MS |
MMD-380 | Fe3Co5N | 2 | 18 | tetragonal | I4mm [107] | -0.015 | 0.045 | AGA search | 1.41 | 1.57 | c | 0.36 | . | . | . | . | DFT | MS |
MMD-381 | Fe2Co6N | 4 | 36 | cubic | Fm-3m [225] | -0.028 | 0.017 | AGA search | 1.41 | 1.57 | <111> | . | . | . | 0 | . | DFT | MS |
MMD-382 | Fe4Co4N | 2 | 18 | tetragonal | I4/mmm [139] | -0.002 | 0.073 | AGA search | 1.5 | 1.66 | c | 0.17 | . | . | . | . | DFT | MS |
MMD-383 | Fe3Co5N | 2 | 18 | tetragonal | I4mm [107] | -0.015 | 0.045 | AGA search | 1.41 | 1.57 | c | 0.36 | . | . | . | . | DFT | MS |
MMD-384 | FeCo7N | 2 | 18 | tetragonal | P4/nmm [129] | 0.008 | 0.037 | AGA search | 1.37 | 1.53 | ab plane | -0.15 | . | . | . | . | DFT | MS |
MMD-385 | Fe2Co6N | 4 | 36 | cubic | Fm-3m [225] | -0.028 | 0.017 | AGA search | 1.41 | 1.57 | <111> | . | . | . | 0 | . | DFT | MS |
MMD-386 | Fe5Co3N | 2 | 18 | tetragonal | I-4m2 [119] | -0.019 | 0.063 | AGA search | 1.9 | 2.03 | c | 1.11 | . | . | . | . | DFT | MS |
MMD-387 | Fe4Co4N | 2 | 18 | tetragonal | I4/mmm [139] | -0.01 | 0.065 | AGA search | 1.86 | 1.95 | c | 1.77 | . | . | . | . | DFT | MS |
MMD-388 | Fe5Co3N | 2 | 18 | tetragonal | I-4m2 [119] | -0.018 | 0.065 | AGA search | 1.93 | 2.01 | c | 1.11 | . | . | . | . | DFT | MS |
MMD-389 | Fe5Co3N | 2 | 18 | tetragonal | P4_2/mmc [131] | -0.016 | 0.066 | AGA search | 1.93 | 2.02 | c | 1.3 | . | . | . | . | DFT | MS |
MMD-390 | Fe5Co3N | 2 | 18 | tetragonal | P4/nmm [129] | -0.016 | 0.067 | AGA search | 1.93 | 2.01 | c | 0.9 | . | . | . | . | DFT | MS |
MMD-391 | Fe6Co2N | 2 | 18 | tetragonal | I4/mmm [139] | -0.021 | 0.052 | AGA search | 1.98 | 2.06 | c | 0.8 | . | . | . | . | DFT | MS |
MMD-392 | Fe7CoN | 2 | 18 | tetragonal | P4/mmm [123] | -0.023 | 0.03 | AGA search | 2.04 | 2.13 | c | 0.95 | . | . | . | . | DFT | MS |
MMD-393 | Fe7CoN | 2 | 18 | tetragonal | P4/nmm [129] | -0.023 | 0.03 | AGA search | 2.02 | 2.11 | c | 1.06 | . | . | . | . | DFT | MS |
MMD-394 | Fe7CoN | 2 | 18 | tetragonal | I-4m2 [119] | -0.022 | 0.031 | AGA search | 2.07 | 2.16 | c | 1.44 | . | . | . | . | DFT | MS |
MMD-395 | Fe4Co4N | 2 | 18 | tetragonal | I4/mmm [139] | -0.011 | 0.064 | AGA search | 1.86 | 1.95 | c | 1.82 | . | . | . | . | DFT | MS |
MMD-396 | FeCo7N | 2 | 18 | tetragonal | P4/nmm [129] | 0.008 | 0.038 | AGA search | 1.36 | 1.54 | ab plane | -0.33 | . | . | . | . | DFT | MS |
MMD-397 | FeCo7N | 4 | 36 | cubic | F-43m [216] | 0.009 | 0.038 | AGA search | 1.36 | 1.53 | <111> | . | . | . | -0.01 | . | DFT | MS |
MMD-398 | FeCo7N | 2 | 18 | tetragonal | P4_2/mmc [131] | 0.01 | 0.04 | AGA search | 1.36 | 1.54 | ab plane | -0.03 | . | . | . | . | DFT | MS |
MMD-399 | Fe2Co6N | 4 | 36 | cubic | Fm-3m [225] | -0.026 | 0.019 | AGA search | 1.4 | 1.58 | <111> | . | . | . | 0 | . | DFT | MS |
MMD-400 | Fe3Co5N | 2 | 18 | tetragonal | I4mm [107] | -0.013 | 0.047 | AGA search | 1.39 | 1.58 | c | 0.36 | . | . | . | . | DFT | MS |