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-501 | ZrCo9 | 2 | 20 | triclinic | P-1 [2] | -0.059 | 0.055 | AGA search | 1.28 | 1.26 | . | . | . | . | . | . | DFT | MS |
MMD-502 | ZrCo9 | 2 | 20 | triclinic | P-1 [2] | -0.058 | 0.056 | AGA search | 1.27 | 1.25 | . | . | . | . | . | . | DFT | MS |
MMD-503 | ZrCo6 | 2 | 14 | tetragonal | I4/mmm [139] | -0.115 | 0.048 | AGA search | 1.15 | 1.09 | ab plane | -1.63 | . | . | . | . | DFT | MS |
MMD-504 | ZrCo6 | 4 | 28 | monoclinic | C2/c [15] | -0.106 | 0.057 | AGA search | 1.16 | 1.1 | c | 0.75 | 0.57 | -0.18 | . | . | DFT | MS |
MMD-505 | ZrCo6 | 4 | 28 | monoclinic | C2/c [15] | -0.106 | 0.057 | AGA search | 1.16 | 1.1 | c | 0.74 | 0.57 | -0.16 | . | . | DFT | MS |
MMD-506 | ZrCo6 | 6 | 42 | tetragonal | I4/mmm [139] | -0.115 | 0.049 | AGA search | 1.16 | 1.1 | a | 0 | 1.59 | 1.59 | . | . | DFT | MS |
MMD-507 | ZrCo6 | 2 | 14 | tetragonal | I4/mmm [139] | -0.115 | 0.048 | AGA search | 1.15 | 1.09 | ab plane | -1.61 | . | . | . | . | DFT | MS |
MMD-508 | ZrCo6 | 2 | 14 | tetragonal | I4/mmm [139] | -0.115 | 0.048 | AGA search | 1.15 | 1.09 | ab plane | -1.64 | . | . | . | . | DFT | MS |
MMD-509 | ZrCo6 | 2 | 14 | tetragonal | I4/mmm [139] | -0.115 | 0.049 | AGA search | 1.15 | 1.09 | ab plane | -1.64 | . | . | . | . | DFT | MS |
MMD-510 | ZrCo7 | 4 | 32 | monoclinic | C2/m [12] | -0.072 | 0.071 | AGA search | 1.25 | 1.2 | b | -0.94 | -1.42 | -0.47 | . | . | DFT | MS |
MMD-511 | ZrCo7 | 4 | 32 | monoclinic | C2/m [12] | -0.072 | 0.071 | AGA search | 1.25 | 1.2 | b | -0.94 | -1.42 | -0.48 | . | . | DFT | MS |
MMD-512 | ZrCo7 | 2 | 16 | triclinic | P-1 [2] | -0.071 | 0.072 | AGA search | 1.21 | 1.16 | . | . | . | . | . | . | DFT | MS |
MMD-513 | ZrCo7 | 3 | 24 | triclinic | P1 [1] | -0.078 | 0.065 | AGA search | 1.23 | 1.18 | . | . | . | . | . | . | DFT | MS |
MMD-514 | ZrCo7 | 4 | 32 | triclinic | P-1 [2] | -0.085 | 0.058 | AGA search | 1.2 | 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-516 | ZrCo8 | 2 | 18 | triclinic | P-1 [2] | -0.054 | 0.073 | AGA search | 1.25 | 1.21 | . | . | . | . | . | . | DFT | MS |
MMD-517 | ZrCo8 | 2 | 18 | triclinic | P-1 [2] | -0.053 | 0.074 | AGA search | 1.24 | 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-519 | ZrCo8 | 6 | 54 | monoclinic | Cm [8] | -0.061 | 0.066 | AGA search | 1.27 | 1.23 | b | -0.05 | -0.15 | -0.11 | . | . | DFT | MS |
MMD-520 | ZrCo8 | 4 | 36 | triclinic | P-1 [2] | -0.072 | 0.055 | AGA search | 1.27 | 1.23 | . | . | . | . | . | . | DFT | MS |
MMD-521 | ZrCo9 | 6 | 60 | trigonal | R-3 [148] | -0.06 | 0.054 | AGA search | 1.3 | 1.28 | c | 0.3 | . | . | . | . | DFT | MS |
MMD-522 | ZrCo9 | 2 | 20 | triclinic | P-1 [2] | -0.059 | 0.055 | AGA search | 1.28 | 1.26 | . | . | . | . | . | . | DFT | MS |
MMD-523 | ZrCo9 | 3 | 30 | triclinic | P1 [1] | -0.039 | 0.076 | AGA search | 1.3 | 1.27 | . | . | . | . | . | . | DFT | MS |
MMD-524 | ZrCo9 | 4 | 40 | triclinic | P-1 [2] | -0.059 | 0.055 | AGA search | 1.28 | 1.26 | . | . | . | . | . | . | DFT | MS |
MMD-525 | Zr2Co8B | 2 | 22 | orthorhombic | Amm2 [38] | -0.238 | 0.057 | AGA search | 0.68 | 0.64 | a | -0.69 | 0.2 | 0.9 | . | . | DFT | MS |
MMD-526 | Zr2Co12B | 2 | 30 | orthorhombic | Cmmm [65] | -0.15 | 0.067 | AGA search | 0.9 | 0.88 | c | 0.67 | -0.11 | -0.78 | . | . | DFT | MS |
MMD-527 | Zr2Co14B | 1 | 17 | triclinic | P1 [1] | -0.108 | 0.083 | AGA search | 1.07 | 1.05 | . | . | . | . | . | . | DFT | MS |
MMD-528 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.19 | 0.18 | -0.01 | . | . | DFT | MS |
MMD-529 | Zr2Co11C | 1 | 14 | triclinic | P1 [1] | -0.075 | 0.138 | AGA search | 0.93 | 0.9 | . | . | . | . | . | . | DFT | MS |
MMD-530 | Zr2Co14C | 2 | 34 | tetragonal | I4/mmm [139] | -0.102 | 0.074 | AGA search | 0.94 | 0.94 | . | . | . | . | . | . | DFT | MS |
MMD-531 | Zr2Co8N | 2 | 22 | monoclinic | Cm [8] | -0.25 | 0.256 | AGA search | 0.9 | 0.85 | a | -0.46 | 0.28 | 0.74 | . | . | DFT | MS |
MMD-532 | Zr2Co11N | 1 | 14 | triclinic | P1 [1] | -0.145 | 0.186 | AGA search | 1.01 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-533 | Zr2Co12N | 1 | 15 | triclinic | P1 [1] | -0.147 | 0.162 | AGA search | 1.11 | 1.07 | . | . | . | . | . | . | DFT | MS |
MMD-534 | Zr2Co10B | 2 | 26 | triclinic | P1 [1] | -0.201 | 0.049 | AGA search | 0.83 | 0.81 | . | . | . | . | . | . | DFT | MS |
MMD-535 | Zr2Co10B | 2 | 26 | triclinic | P1 [1] | -0.201 | 0.049 | AGA search | 0.83 | 0.81 | . | . | . | . | . | . | DFT | MS |
MMD-536 | Zr2Co11B | 2 | 28 | monoclinic | P2_1/m [11] | -0.165 | 0.067 | AGA search | 0.9 | 0.88 | . | . | . | . | . | . | DFT | MS |
MMD-537 | Zr2Co11B | 2 | 28 | triclinic | P-1 [2] | -0.162 | 0.07 | AGA search | 0.93 | 0.91 | . | . | . | . | . | . | DFT | MS |
MMD-538 | Zr2Co12B | 2 | 30 | triclinic | P-1 [2] | -0.148 | 0.068 | AGA search | 0.97 | 0.95 | . | . | . | . | . | . | DFT | MS |
MMD-539 | Zr2Co12B | 2 | 30 | triclinic | P-1 [2] | -0.149 | 0.068 | AGA search | 0.99 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-540 | Zr2Co12B | 2 | 30 | triclinic | P-1 [2] | -0.149 | 0.068 | AGA search | 0.99 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-541 | Zr2Co12B | 2 | 30 | triclinic | P-1 [2] | -0.146 | 0.07 | AGA search | 1.01 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-542 | Zr2Co13B | 2 | 32 | triclinic | P1 [1] | -0.143 | 0.06 | AGA search | 0.99 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-543 | Zr2Co14B | 2 | 34 | monoclinic | P2_1/m [11] | -0.127 | 0.064 | AGA search | 1.02 | 1.02 | . | . | . | . | . | . | DFT | MS |
MMD-544 | Zr2Co14B | 2 | 34 | monoclinic | P2_1/m [11] | -0.127 | 0.064 | AGA search | 1.02 | 1.02 | c | 0.35 | 0.64 | 0.28 | . | . | DFT | MS |
MMD-545 | Zr2Co15B | 2 | 36 | triclinic | P1 [1] | -0.104 | 0.076 | AGA search | 1.13 | 1.12 | . | . | . | . | . | . | DFT | MS |
MMD-546 | Zr2Co16B | 2 | 38 | monoclinic | Cm [8] | -0.109 | 0.062 | AGA search | 1.1 | 1.09 | . | . | . | . | . | . | DFT | MS |
MMD-547 | Zr2Co16B | 2 | 38 | triclinic | P-1 [2] | -0.106 | 0.065 | AGA search | 1.13 | 1.12 | . | . | . | . | . | . | DFT | MS |
MMD-548 | Zr2Co17B | 2 | 40 | monoclinic | C2/c [15] | -0.132 | 0.03 | AGA search | 1.15 | 1.15 | . | . | . | . | . | . | DFT | MS |
MMD-549 | Zr2Co18B | 2 | 42 | monoclinic | Cm [8] | -0.104 | 0.05 | AGA search | 1.18 | 1.17 | . | . | . | . | . | . | DFT | MS |
MMD-550 | Zr2Co8B | 2 | 22 | triclinic | P1 [1] | -0.261 | 0.034 | AGA search | 0.67 | 0.64 | . | . | . | . | . | . | DFT | MS |
MMD-551 | Zr2Co8B | 2 | 22 | triclinic | P1 [1] | -0.262 | 0.033 | AGA search | 0.7 | 0.67 | . | . | . | . | . | . | DFT | MS |
MMD-552 | Zr2Co8B | 2 | 22 | triclinic | P1 [1] | -0.262 | 0.033 | AGA search | 0.7 | 0.67 | . | . | . | . | . | . | DFT | MS |
MMD-553 | Zr2Co8B | 2 | 22 | triclinic | P1 [1] | -0.262 | 0.033 | AGA search | 0.7 | 0.67 | . | . | . | . | . | . | DFT | MS |
MMD-554 | Zr2Co8B | 2 | 22 | triclinic | P1 [1] | -0.262 | 0.033 | AGA search | 0.7 | 0.67 | . | . | . | . | . | . | DFT | MS |
MMD-555 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.185 | 0.086 | AGA search | 0.58 | 0.56 | c | 0.18 | 0.17 | -0.01 | . | . | DFT | MS |
MMD-556 | Zr2Co10C | 2 | 26 | monoclinic | Cm [8] | -0.153 | 0.076 | AGA search | 0.75 | 0.74 | c | 0.73 | 0.37 | -0.36 | . | . | DFT | MS |
MMD-557 | Zr2Co10C | 2 | 26 | monoclinic | Cm [8] | -0.153 | 0.076 | AGA search | 0.76 | 0.74 | c | 0.71 | 0.38 | -0.34 | . | . | DFT | MS |
MMD-558 | Zr2Co10C | 2 | 26 | monoclinic | Cm [8] | -0.153 | 0.076 | AGA search | 0.75 | 0.74 | c | 0.71 | 0.38 | -0.33 | . | . | DFT | MS |
MMD-559 | Zr2Co10C | 1 | 13 | monoclinic | Cm [8] | -0.153 | 0.076 | AGA search | 0.75 | 0.74 | . | . | . | . | . | . | DFT | MS |
MMD-560 | Zr2Co11C | 2 | 28 | triclinic | P1 [1] | -0.131 | 0.082 | AGA search | 0.89 | 0.86 | . | . | . | . | . | . | DFT | MS |
MMD-561 | Zr2Co12C | 2 | 30 | triclinic | P1 [1] | -0.11 | 0.089 | AGA search | 0.92 | 0.9 | . | . | . | . | . | . | DFT | MS |
MMD-562 | Zr2Co13C | 2 | 32 | monoclinic | P2_1 [4] | -0.091 | 0.095 | AGA search | 1.03 | 1.01 | c | 0.46 | 0.02 | -0.44 | . | . | DFT | MS |
MMD-563 | Zr2Co14C | 2 | 34 | triclinic | P-1 [2] | -0.086 | 0.09 | AGA search | 1.1 | 1.08 | . | . | . | . | . | . | DFT | MS |
MMD-564 | Zr2Co16C | 2 | 38 | triclinic | P1 [1] | -0.06 | 0.098 | AGA search | 1.14 | 1.13 | . | . | . | . | . | . | DFT | MS |
MMD-565 | Zr2Co18C | 2 | 42 | triclinic | P1 [1] | -0.04 | 0.102 | AGA search | 1.15 | 1.14 | . | . | . | . | . | . | DFT | MS |
MMD-566 | Zr2Co18C | 2 | 42 | triclinic | P1 [1] | -0.039 | 0.103 | AGA search | 1.15 | 1.14 | . | . | . | . | . | . | DFT | MS |
MMD-567 | Zr2Co10N | 2 | 26 | triclinic | P1 [1] | -0.215 | 0.133 | AGA search | 1.06 | 1.01 | . | . | . | . | . | . | DFT | MS |
MMD-568 | Zr2Co11N | 2 | 28 | triclinic | P-1 [2] | -0.205 | 0.145 | AGA search | 1.09 | 1.07 | . | . | . | . | . | . | DFT | MS |
MMD-569 | Zr2Co12N | 2 | 30 | orthorhombic | Cmcm [63] | -0.213 | 0.157 | AGA search | 1.14 | 1.11 | b | 0.17 | -0.01 | -0.17 | . | . | DFT | MS |
MMD-570 | Zr2Co13N | 2 | 32 | triclinic | P-1 [2] | -0.157 | 0.136 | AGA search | 1.19 | 1.15 | . | . | . | . | . | . | DFT | MS |
MMD-571 | Zr2Co14N | 2 | 34 | triclinic | P1 [1] | -0.128 | 0.198 | AGA search | 1.19 | 1.17 | . | . | . | . | . | . | DFT | MS |
MMD-572 | Zr2Co14N | 2 | 34 | triclinic | P1 [1] | -0.136 | 0.198 | AGA search | 1.2 | 1.17 | . | . | . | . | . | . | DFT | MS |
MMD-573 | Zr2Co10B | 1 | 13 | triclinic | P1 [1] | -0.19 | 0.06 | AGA search | 0.82 | 0.8 | . | . | . | . | . | . | DFT | MS |
MMD-574 | Zr2Co10B | 1 | 13 | tetragonal | P4/mmm [123] | -0.186 | 0.063 | AGA search | 0.8 | 0.78 | ab plane | -0.09 | . | . | . | . | DFT | MS |
MMD-575 | Zr2Co11B | 1 | 14 | triclinic | P1 [1] | -0.149 | 0.082 | AGA search | 0.9 | 0.87 | . | . | . | . | . | . | DFT | MS |
MMD-576 | Zr2Co11B | 1 | 14 | triclinic | P1 [1] | -0.149 | 0.083 | AGA search | 0.9 | 0.87 | . | . | . | . | . | . | DFT | MS |
MMD-577 | Zr2Co11B | 1 | 14 | triclinic | P1 [1] | -0.149 | 0.083 | AGA search | 0.9 | 0.87 | . | . | . | . | . | . | DFT | MS |
MMD-578 | Zr2Co13B | 1 | 16 | triclinic | P-1 [2] | -0.124 | 0.078 | AGA search | 0.99 | 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-580 | Zr2Co13B | 1 | 16 | triclinic | P1 [1] | -0.124 | 0.079 | AGA search | 0.99 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-581 | Zr2Co13B | 1 | 16 | triclinic | P1 [1] | -0.123 | 0.08 | AGA search | 0.98 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-582 | Zr2Co16B | 2 | 38 | monoclinic | C2/m [12] | -0.127 | 0.043 | AGA search | 1.11 | 1.1 | a | -0.22 | -0.14 | 0.08 | . | . | DFT | MS |
MMD-583 | Zr2Co16B | 2 | 38 | monoclinic | C2/m [12] | -0.127 | 0.043 | AGA search | 1.11 | 1.1 | a | -0.23 | -0.14 | 0.09 | . | . | DFT | MS |
MMD-584 | Zr2Co10C | 1 | 13 | tetragonal | P4/mmm [123] | -0.153 | 0.076 | AGA search | 0.76 | 0.75 | ab plane | -0.01 | . | . | . | . | DFT | MS |
MMD-585 | Zr2Co10C | 1 | 13 | tetragonal | P4/mmm [123] | -0.152 | 0.077 | AGA search | 0.76 | 0.74 | c | 0.02 | . | . | . | . | DFT | MS |
MMD-586 | Zr2Co10C | 2 | 26 | tetragonal | P4/mmm [123] | -0.152 | 0.078 | AGA search | 0.76 | 0.74 | a | -0.08 | -0.09 | -0.01 | . | . | DFT | MS |
MMD-587 | Zr2Co12C | 2 | 30 | monoclinic | Cm [8] | -0.105 | 0.094 | AGA search | 0.96 | 0.93 | a | -0.43 | 0.1 | 0.53 | . | . | DFT | MS |
MMD-588 | Zr2Co12C | 1 | 15 | monoclinic | Cm [8] | -0.105 | 0.094 | AGA search | 0.95 | 0.93 | . | . | . | . | . | . | DFT | MS |
MMD-589 | Zr2Co12C | 1 | 15 | monoclinic | Cm [8] | -0.105 | 0.094 | AGA search | 0.95 | 0.93 | . | . | . | . | . | . | DFT | MS |
MMD-590 | Zr2Co13C | 1 | 16 | triclinic | P1 [1] | -0.092 | 0.094 | AGA search | 1.05 | 1.02 | . | . | . | . | . | . | DFT | MS |
MMD-591 | Zr2Co13C | 1 | 16 | triclinic | P-1 [2] | -0.09 | 0.096 | AGA search | 1.06 | 1.04 | . | . | . | . | . | . | DFT | MS |
MMD-592 | Zr2Co16C | 1 | 19 | triclinic | P1 [1] | -0.052 | 0.105 | AGA search | 1.07 | 1.06 | . | . | . | . | . | . | DFT | MS |
MMD-593 | Zr(Co3N)2 | 2 | 18 | monoclinic | P2_1/m [11] | -0.164 | 0.171 | AGA search | 1 | 1 | a | -0.7 | 0.21 | 0.91 | . | . | 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-595 | Zr(Co3N)2 | 2 | 18 | triclinic | P-1 [2] | -0.164 | 0.238 | AGA search | 0.83 | 0.89 | . | . | . | . | . | . | DFT | MS |
MMD-596 | Zr(Co3N)2 | 2 | 18 | triclinic | P-1 [2] | -0.163 | 0.146 | AGA search | 0.84 | 0.89 | . | . | . | . | . | . | 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-598 | Zr2Co8B | 2 | 22 | orthorhombic | Amm2 [38] | -0.238 | 0.057 | AGA search | 0.67 | 0.64 | a | -0.48 | 0.49 | 0.97 | . | . | DFT | MS |
MMD-599 | Zr2Co8B | 1 | 11 | orthorhombic | Cmmm [65] | -0.229 | 0.067 | AGA search | 0.6 | 0.57 | . | . | . | . | . | . | DFT | MS |
MMD-600 | Zr2Co12B | 2 | 30 | orthorhombic | Cmmm [65] | -0.15 | 0.066 | AGA search | 0.9 | 0.88 | c | 0.69 | -0.12 | -0.81 | . | . | DFT | MS |