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-201 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-202 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-203 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-204 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-205 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-206 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-207 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.065 | 0.065 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-208 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-209 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-210 | Co2N | 2 | 6 | triclinic | P1 [1] | 0.766 | 0.766 | AGA search | 0.01 | 0.01 | . | . | . | . | . | . | DFT | MS |
MMD-211 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-212 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.065 | 0.065 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-213 | Co2N | 2 | 6 | tetragonal | P4_2/mnm [136] | 0.067 | 0.067 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-214 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-215 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-216 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-217 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-218 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-219 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-220 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-221 | Co2N | 8 | 24 | orthorhombic | Pnnm [58] | 0.065 | 0.065 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-222 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-223 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-224 | Co3N | 2 | 8 | orthorhombic | Cmmm [65] | 0.11 | 0.11 | AGA search | 1.03 | 1.22 | a | -0.78 | -0.84 | -0.05 | . | . | DFT | MS |
MMD-225 | Co4N | 2 | 10 | monoclinic | P2_1/c [14] | 0.069 | 0.069 | AGA search | 0.93 | 1.08 | a | -1.26 | -0.68 | 0.58 | . | . | DFT | MS |
MMD-226 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.073 | 0.073 | AGA search | 0.91 | 1.06 | b | 0.07 | -0.14 | -0.21 | . | . | DFT | MS |
MMD-227 | Co5N | 2 | 12 | tetragonal | I4/m [87] | 0.064 | 0.064 | AGA search | 1.14 | 1.3 | ab plane | -2.42 | . | . | . | . | DFT | MS |
MMD-228 | Co5N | 2 | 12 | tetragonal | I4/m [87] | 0.064 | 0.064 | AGA search | 1.14 | 1.3 | ab plane | -2.42 | . | . | . | . | DFT | MS |
MMD-229 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.064 | 0.064 | AGA search | 1.27 | 1.42 | a | -0.53 | -0.22 | 0.3 | . | . | DFT | MS |
MMD-230 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.064 | 0.064 | AGA search | 1.27 | 1.42 | a | -0.52 | -0.25 | 0.27 | . | . | DFT | MS |
MMD-231 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.064 | 0.064 | AGA search | 1.27 | 1.42 | a | -0.52 | -0.27 | 0.25 | . | . | DFT | MS |
MMD-232 | Co5N | 2 | 12 | tetragonal | I4/m [87] | 0.064 | 0.064 | AGA search | 1.15 | 1.3 | ab plane | -2.42 | . | . | . | . | DFT | MS |
MMD-233 | Co5N | 4 | 24 | orthorhombic | Cmcm [63] | 0.064 | 0.064 | AGA search | 1.26 | 1.41 | c | 0.04 | -0.98 | -1.01 | . | . | DFT | MS |
MMD-234 | Co5N | 4 | 24 | orthorhombic | Cmmm [65] | 0.064 | 0.064 | AGA search | 1.27 | 1.42 | a | -0.5 | -0.23 | 0.27 | . | . | DFT | MS |
MMD-235 | Co8N | 4 | 36 | cubic | Fm-3m [225] | 0.039 | 0.039 | AGA search | 1.29 | 1.45 | <111> | . | . | . | 0 | . | DFT | MS |
MMD-236 | Co8N | 2 | 18 | cubic | Fm-3m [225] | 0.04 | 0.04 | AGA search | 1.29 | 1.45 | ab plane | -0.35 | . | . | . | . | DFT | MS |
MMD-237 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.24 | 1.39 | a | -0.52 | -0.33 | 0.18 | . | . | DFT | MS |
MMD-238 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.24 | 1.39 | a | -0.51 | -0.33 | 0.18 | . | . | DFT | MS |
MMD-239 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.24 | 1.39 | a | -0.52 | -0.34 | 0.17 | . | . | DFT | MS |
MMD-240 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.24 | 1.39 | a | -0.52 | -0.35 | 0.17 | . | . | DFT | MS |
MMD-241 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.23 | 1.39 | a | -0.52 | -0.38 | 0.14 | . | . | DFT | MS |
MMD-242 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.35 | 1.51 | b | -0.01 | -0.12 | -0.12 | . | . | DFT | MS |
MMD-243 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.35 | 1.51 | b | 0.04 | -0.03 | -0.07 | . | . | DFT | MS |
MMD-244 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.36 | 1.51 | b | 0.07 | -0.07 | -0.14 | . | . | DFT | MS |
MMD-245 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.042 | 0.042 | AGA search | 1.23 | 1.39 | a | -0.52 | -0.37 | 0.15 | . | . | DFT | MS |
MMD-246 | Co8N | 2 | 18 | orthorhombic | Cmmm [65] | 0.044 | 0.044 | AGA search | 1.3 | 1.45 | a | -0.98 | -1.5 | -0.52 | . | . | DFT | MS |
MMD-247 | Co8N | 2 | 18 | orthorhombic | Cmmm [65] | 0.044 | 0.044 | AGA search | 1.3 | 1.45 | a | -0.97 | -1.49 | -0.52 | . | . | DFT | MS |
MMD-248 | Co8N | 2 | 18 | orthorhombic | Cmmm [65] | 0.044 | 0.044 | AGA search | 1.3 | 1.45 | a | -0.97 | -1.48 | -0.5 | . | . | DFT | MS |
MMD-249 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.107 | 0.107 | AGA search | 0.81 | 1.02 | b | 0.22 | -0.05 | -0.27 | . | . | DFT | MS |
MMD-250 | Co4N | 2 | 10 | monoclinic | P2_1/c [14] | 0.097 | 0.097 | AGA search | 0.87 | 1.08 | a | -1.04 | -0.8 | 0.24 | . | . | DFT | MS |
MMD-251 | Co4N | 2 | 10 | orthorhombic | P2_12_12 [18] | 0.115 | 0.115 | AGA search | 0.82 | 1.04 | a | -0.82 | -0.29 | 0.53 | . | . | DFT | MS |
MMD-252 | Co4N | 2 | 10 | orthorhombic | P2_12_12 [18] | 0.113 | 0.113 | AGA search | 0.83 | 1.04 | a | -0.81 | -0.29 | 0.52 | . | . | DFT | MS |
MMD-253 | Co5N | 4 | 24 | monoclinic | C2 [5] | 0.106 | 0.106 | AGA search | 0.97 | 1.2 | b | 0.4 | -0.16 | -0.56 | . | . | DFT | MS |
MMD-254 | Co5N | 2 | 12 | tetragonal | I4/m [87] | 0.098 | 0.098 | AGA search | 1.05 | 1.29 | ab plane | -2.71 | . | . | . | . | DFT | MS |
MMD-255 | Co3N | 6 | 24 | trigonal | R-3c [167] | 0.106 | 0.106 | AGA search | 0.58 | 0.76 | c | 0.65 | . | . | . | . | DFT | MS |
MMD-256 | Co3N | 6 | 24 | trigonal | R-3c [167] | 0.069 | 0.069 | AGA search | 0.68 | 0.81 | c | 0.87 | . | . | . | . | DFT | MS |
MMD-257 | Co3N | 2 | 8 | hexagonal | P6_322 [182] | 0.07 | 0.07 | AGA search | 0.73 | 0.87 | c | 0.03 | . | . | . | . | DFT | MS |
MMD-258 | Co4N | 2 | 10 | orthorhombic | P2_12_12 [18] | 0.079 | 0.079 | AGA search | 0.97 | 1.13 | a | -0.21 | -0.06 | 0.15 | . | . | DFT | MS |
MMD-259 | Co4N | 2 | 10 | tetragonal | I4/mmm [139] | 0.088 | 0.088 | AGA search | 1.23 | 1.4 | c | 3.1 | . | . | . | . | DFT | MS |
MMD-260 | Co5N | 4 | 24 | monoclinic | C2 [5] | 0.07 | 0.07 | AGA search | 1.08 | 1.24 | b | 0.5 | -0.05 | -0.55 | . | . | DFT | MS |
MMD-261 | Co5N | 4 | 24 | monoclinic | C2 [5] | 0.106 | 0.106 | AGA search | 0.97 | 1.2 | b | 0.4 | -0.16 | -0.56 | . | . | DFT | MS |
MMD-262 | Co8N | 1 | 9 | tetragonal | P4/mmm [123] | 0.05 | 0.05 | AGA search | 1.38 | 1.52 | c | 0.2 | . | . | . | . | DFT | MS |
MMD-263 | Co8N | 4 | 36 | cubic | Fm-3m [225] | 0.039 | 0.039 | AGA search | 1.28 | 1.45 | a | . | . | . | 0 | . | DFT | MS |
MMD-264 | Co8N | 4 | 36 | cubic | Fm-3m [225] | 0.046 | 0.046 | AGA search | 1.24 | 1.45 | a | . | . | . | 0 | . | DFT | MS |
MMD-265 | Co8N | 2 | 18 | tetragonal | I4/mmm [139] | 0.122 | 0.122 | AGA search | 1.37 | 1.51 | ab plane | -2.26 | . | . | . | . | DFT | MS |
MMD-266 | Co4N | 2 | 10 | monoclinic | P2_1/c [14] | 0.068 | 0.068 | AGA search | 0.93 | 1.09 | a | -1.22 | -0.68 | 0.53 | . | . | DFT | MS |
MMD-267 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.072 | 0.072 | AGA search | 0.9 | 1.06 | b | 0.09 | -0.13 | -0.21 | . | . | DFT | MS |
MMD-268 | Co5N | 2 | 12 | tetragonal | I4/m [87] | 0.063 | 0.063 | AGA search | 1.14 | 1.3 | ab plane | -2.43 | . | . | . | . | DFT | MS |
MMD-269 | 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-270 | 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-271 | Co6N | 2 | 14 | triclinic | P1 [1] | 0.059 | 0.059 | AGA search | 1.17 | 1.33 | . | . | . | . | . | . | DFT | MS |
MMD-272 | 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-273 | Co7N | 2 | 16 | triclinic | P-1 [2] | 0.051 | 0.051 | AGA search | 1.19 | 1.36 | . | . | . | . | . | . | DFT | MS |
MMD-274 | Co8N | 4 | 36 | cubic | Fm-3m [225] | 0.039 | 0.039 | AGA search | 1.28 | 1.45 | a | . | . | . | 0 | . | DFT | MS |
MMD-275 | Co8N | 4 | 36 | cubic | Fm-3m [225] | 0.039 | 0.039 | AGA search | 1.28 | 1.45 | a | . | . | . | 0 | . | DFT | MS |
MMD-276 | Co8N | 2 | 18 | monoclinic | C2/m [12] | 0.041 | 0.041 | AGA search | 1.35 | 1.51 | c | 0.24 | 0.15 | -0.09 | . | . | DFT | MS |
MMD-277 | Co8N | 2 | 18 | orthorhombic | Cmmm [65] | 0.043 | 0.043 | AGA search | 1.3 | 1.45 | a | -0.98 | -1.51 | -0.52 | . | . | DFT | MS |
MMD-278 | Co3Ge | 4 | 16 | orthorhombic | Cmcm [63] | -0.099 | 0.001 | AGA search | 0.76 | 0.78 | c | 0.23 | 0.32 | 0.09 | . | . | DFT | MS |
MMD-279 | Co3Ge | 2 | 8 | tetragonal | I4/mmm [139] | -0.068 | 0.033 | AGA search | 0.76 | 0.79 | ab plane | -2.21 | . | . | . | . | DFT | MS |
MMD-280 | Co3Ge | 2 | 8 | tetragonal | I4/mmm [139] | -0.068 | 0.033 | AGA search | 0.76 | 0.79 | ab plane | -2.21 | . | . | . | . | DFT | MS |
MMD-281 | Co3Ge | 6 | 24 | tetragonal | I4/mmm [139] | -0.068 | 0.033 | AGA search | 0.76 | 0.78 | . | . | . | . | . | . | DFT | MS |
MMD-282 | Co3Ge | 4 | 16 | orthorhombic | Cmcm [63] | -0.099 | 0.001 | AGA search | 0.76 | 0.78 | c | 0.21 | 0.32 | 0.11 | . | . | DFT | MS |
MMD-283 | CoN | 4 | 8 | cubic | F-43m [216] | 0.085 | 0.085 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-284 | CoN | 4 | 8 | cubic | F-43m [216] | 0.085 | 0.085 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-285 | CoN | 4 | 8 | cubic | F-43m [216] | 0.086 | 0.086 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-286 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-287 | Co2N | 2 | 6 | orthorhombic | Pnnm [58] | 0.064 | 0.064 | AGA search | 0 | 0 | . | . | . | . | . | . | DFT | MS |
MMD-288 | Co3N | 6 | 24 | trigonal | R-3c [167] | 0.068 | 0.068 | AGA search | 0.67 | 0.81 | c | 0.86 | . | . | . | . | DFT | MS |
MMD-289 | Co3N | 2 | 8 | hexagonal | P6_322 [182] | 0.069 | 0.069 | AGA search | 0.72 | 0.87 | c | 0.12 | . | . | . | . | DFT | MS |
MMD-290 | Co3N | 6 | 24 | trigonal | R-3c [167] | 0.068 | 0.068 | AGA search | 0.67 | 0.81 | c | 0.86 | . | . | . | . | DFT | MS |
MMD-291 | Co3N | 6 | 24 | trigonal | R-3c [167] | 0.068 | 0.068 | AGA search | 0.67 | 0.81 | c | 0.87 | . | . | . | . | DFT | MS |
MMD-292 | Co3N | 2 | 8 | hexagonal | P6_322 [182] | 0.069 | 0.069 | AGA search | 0.72 | 0.87 | c | 0.12 | . | . | . | . | DFT | MS |
MMD-293 | Co3N | 2 | 8 | hexagonal | P6_322 [182] | 0.069 | 0.069 | AGA search | 0.71 | 0.86 | c | 0.14 | . | . | . | . | DFT | MS |
MMD-294 | Co4N | 2 | 10 | monoclinic | P2_1/c [14] | 0.068 | 0.068 | AGA search | 0.93 | 1.09 | a | -1.23 | -0.67 | 0.56 | . | . | DFT | MS |
MMD-295 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.072 | 0.072 | AGA search | 0.9 | 1.06 | b | 0.09 | -0.13 | -0.21 | . | . | DFT | MS |
MMD-296 | Co4N | 2 | 10 | monoclinic | P2_1/c [14] | 0.068 | 0.068 | AGA search | 0.93 | 1.09 | a | -1.22 | -0.68 | 0.55 | . | . | DFT | MS |
MMD-297 | Co4N | 2 | 10 | monoclinic | P2_1/c [14] | 0.068 | 0.068 | AGA search | 0.93 | 1.09 | a | -1.21 | -0.67 | 0.54 | . | . | DFT | MS |
MMD-298 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.072 | 0.072 | AGA search | 0.9 | 1.06 | b | 0.09 | -0.12 | -0.21 | . | . | DFT | MS |
MMD-299 | Co4N | 4 | 20 | monoclinic | C2 [5] | 0.072 | 0.072 | AGA search | 0.9 | 1.06 | b | 0.09 | -0.13 | -0.22 | . | . | DFT | MS |
MMD-300 | Co5N | 2 | 12 | tetragonal | I4/m [87] | 0.063 | 0.063 | AGA search | 1.14 | 1.3 | ab plane | -2.44 | . | . | . | . | DFT | MS |