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-601 | Zr2Co14B | 1 | 17 | triclinic | P1 [1] | -0.106 | 0.085 | AGA search | 1.07 | 1.05 | . | . | . | . | . | . | DFT | MS |
MMD-602 | Zr2Co14B | 1 | 17 | triclinic | P1 [1] | -0.108 | 0.083 | AGA search | 1.07 | 1.05 | . | . | . | . | . | . | DFT | MS |
MMD-603 | Zr2Co15B | 2 | 36 | monoclinic | Cm [8] | -0.123 | 0.057 | AGA search | 1.09 | 1.08 | c | 0.26 | 0.1 | -0.16 | . | . | DFT | MS |
MMD-604 | Zr2Co15B | 1 | 18 | monoclinic | Cm [8] | -0.123 | 0.057 | AGA search | 1.09 | 1.08 | . | . | . | . | . | . | DFT | MS |
MMD-605 | Zr2Co17B | 2 | 40 | monoclinic | Cm [8] | -0.071 | 0.092 | AGA search | 1.12 | 1.12 | c | 0.79 | 0.97 | 0.18 | . | . | DFT | MS |
MMD-606 | Zr2Co17B | 1 | 20 | triclinic | P1 [1] | -0.067 | 0.095 | AGA search | 1.13 | 1.14 | . | . | . | . | . | . | DFT | MS |
MMD-607 | Zr2Co17B | 2 | 40 | monoclinic | Cm [8] | -0.07 | 0.092 | AGA search | 1.14 | 1.14 | c | 0.05 | 0.15 | 0.1 | . | . | DFT | MS |
MMD-608 | Zr2Co17B | 1 | 20 | triclinic | P1 [1] | -0.067 | 0.095 | AGA search | 1.13 | 1.14 | . | . | . | . | . | . | DFT | MS |
MMD-609 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.21 | 0.2 | -0.01 | . | . | DFT | MS |
MMD-610 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.09 | 0.29 | 0.2 | . | . | DFT | MS |
MMD-611 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.25 | 0.23 | -0.02 | . | . | DFT | MS |
MMD-612 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.21 | 0.2 | -0.01 | . | . | DFT | MS |
MMD-613 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.086 | AGA search | 0.58 | 0.56 | c | 0.2 | 0.2 | -0.01 | . | . | DFT | MS |
MMD-614 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.18 | 0.15 | -0.03 | . | . | DFT | MS |
MMD-615 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.2 | 0.21 | 0 | . | . | DFT | MS |
MMD-616 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | a | -0.27 | -0.03 | 0.23 | . | . | DFT | MS |
MMD-617 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | c | 0.29 | 0.23 | -0.06 | . | . | DFT | MS |
MMD-618 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.085 | AGA search | 0.58 | 0.56 | a | -0.15 | 0.06 | 0.2 | . | . | DFT | MS |
MMD-619 | Zr2Co8C | 2 | 22 | orthorhombic | Cmmm [65] | -0.186 | 0.086 | AGA search | 0.58 | 0.56 | c | 0.21 | 0.24 | 0.03 | . | . | DFT | MS |
MMD-620 | Zr2Co11C | 2 | 28 | monoclinic | C2 [5] | -0.126 | 0.087 | AGA search | 0.96 | 0.93 | a | -0.56 | -0.39 | 0.17 | . | . | DFT | MS |
MMD-621 | Zr2Co11C | 1 | 14 | triclinic | P1 [1] | -0.126 | 0.087 | AGA search | 0.95 | 0.92 | . | . | . | . | . | . | DFT | MS |
MMD-622 | Zr2Co11C | 1 | 14 | triclinic | P1 [1] | -0.129 | 0.085 | AGA search | 0.96 | 0.93 | . | . | . | . | . | . | DFT | MS |
MMD-623 | Zr2Co11C | 1 | 14 | triclinic | P1 [1] | -0.127 | 0.086 | AGA search | 0.97 | 0.94 | . | . | . | . | . | . | DFT | MS |
MMD-624 | Zr2Co11C | 1 | 14 | triclinic | P1 [1] | -0.127 | 0.086 | AGA search | 0.95 | 0.92 | . | . | . | . | . | . | DFT | MS |
MMD-625 | Zr2Co11C | 1 | 14 | triclinic | P1 [1] | -0.128 | 0.085 | AGA search | 0.96 | 0.93 | . | . | . | . | . | . | DFT | MS |
MMD-626 | Zr2Co11C | 1 | 14 | triclinic | P1 [1] | -0.128 | 0.085 | AGA search | 0.96 | 0.93 | . | . | . | . | . | . | DFT | MS |
MMD-627 | Zr2Co14C | 2 | 34 | tetragonal | I4/mmm [139] | -0.102 | 0.074 | AGA search | 0.94 | 0.94 | . | . | . | . | . | . | DFT | MS |
MMD-628 | Zr2Co15C | 2 | 36 | monoclinic | Cm [8] | -0.067 | 0.099 | AGA search | 1.07 | 1.05 | c | 0.47 | 0.86 | 0.39 | . | . | DFT | MS |
MMD-629 | Zr2Co15C | 1 | 18 | triclinic | P1 [1] | -0.064 | 0.101 | AGA search | 1.05 | 1.04 | . | . | . | . | . | . | DFT | MS |
MMD-630 | Zr2Co17C | 2 | 40 | monoclinic | C2/m [12] | -0.077 | 0.072 | AGA search | 1.18 | 1.16 | b | 0.09 | -0.46 | -0.55 | . | . | DFT | MS |
MMD-631 | Zr2Co17C | 2 | 40 | monoclinic | Cm [8] | -0.075 | 0.074 | AGA search | 1.18 | 1.16 | b | 0.02 | -0.21 | -0.23 | . | . | DFT | MS |
MMD-632 | Zr2Co17C | 2 | 40 | monoclinic | Cm [8] | -0.076 | 0.074 | AGA search | 1.18 | 1.16 | b | 0.02 | -0.23 | -0.25 | . | . | DFT | MS |
MMD-633 | Zr2Co18C | 2 | 42 | tetragonal | I4mm [107] | -0.041 | 0.101 | AGA search | 1.1 | 1.11 | a | -0.34 | -0.34 | 0.01 | . | . | DFT | MS |
MMD-634 | Zr2Co18C | 2 | 42 | orthorhombic | Cmm2 [35] | -0.041 | 0.101 | AGA search | 1.09 | 1.1 | a | -0.28 | -0.03 | 0.25 | . | . | DFT | MS |
MMD-635 | Zr2Co14C | 3 | 51 | triclinic | P1 [1] | -0.086 | 0.089 | AGA search | 1.04 | 1.02 | . | . | . | . | . | . | DFT | MS |
MMD-636 | Zr2Co14C | 3 | 51 | triclinic | P1 [1] | -0.08 | 0.095 | AGA search | 1.02 | 1.01 | . | . | . | . | . | . | DFT | MS |
MMD-637 | Zr2Co14C | 3 | 51 | triclinic | P1 [1] | -0.078 | 0.097 | AGA search | 1.04 | 1.03 | . | . | . | . | . | . | DFT | MS |
MMD-638 | Zr2Co14C | 3 | 51 | triclinic | P1 [1] | -0.08 | 0.095 | AGA search | 1.05 | 1.03 | . | . | . | . | . | . | DFT | MS |
MMD-639 | Zr2Co14C | 3 | 51 | triclinic | P1 [1] | -0.078 | 0.097 | AGA search | 1.04 | 1.03 | . | . | . | . | . | . | DFT | MS |
MMD-640 | Zr2Co8N | 2 | 22 | monoclinic | Cm [8] | -0.25 | 0.096 | AGA search | 0.9 | 0.85 | a | -0.55 | 0.27 | 0.81 | . | . | DFT | MS |
MMD-641 | Zr2Co11N | 1 | 14 | triclinic | P1 [1] | -0.145 | 0.186 | AGA search | 1.01 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-642 | Zr2Co11N | 1 | 14 | triclinic | P1 [1] | -0.146 | 0.186 | AGA search | 1 | 0.96 | . | . | . | . | . | . | DFT | MS |
MMD-643 | Zr2Co11N | 1 | 14 | triclinic | P1 [1] | -0.145 | 0.186 | AGA search | 1.01 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-644 | Zr2Co11N | 1 | 14 | triclinic | P1 [1] | -0.145 | 0.186 | AGA search | 1 | 0.96 | . | . | . | . | . | . | DFT | MS |
MMD-645 | Zr2Co11N | 1 | 14 | triclinic | P1 [1] | -0.145 | 0.186 | AGA search | 1.01 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-646 | Zr2Co11N | 1 | 14 | triclinic | P1 [1] | -0.145 | 0.163 | AGA search | 1 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-647 | Zr2Co11N | 1 | 14 | triclinic | P1 [1] | -0.145 | 0.163 | AGA search | 1 | 0.97 | . | . | . | . | . | . | DFT | MS |
MMD-648 | Zr2Co12N | 1 | 15 | triclinic | P1 [1] | -0.146 | 0.163 | AGA search | 1.1 | 1.07 | . | . | . | . | . | . | DFT | MS |
MMD-649 | Zr2Co12N | 1 | 15 | triclinic | P1 [1] | -0.147 | 0.163 | AGA search | 1.1 | 1.07 | . | . | . | . | . | . | DFT | MS |
MMD-650 | Zr2Co12N | 1 | 15 | triclinic | P1 [1] | -0.146 | 0.163 | AGA search | 1.11 | 1.07 | . | . | . | . | . | . | DFT | MS |
MMD-651 | Zr2Co12N | 1 | 15 | triclinic | P1 [1] | -0.147 | 0.162 | AGA search | 1.1 | 1.07 | . | . | . | . | . | . | DFT | MS |
MMD-652 | Zr2Co12N | 1 | 15 | triclinic | P1 [1] | -0.146 | 0.206 | AGA search | 1.1 | 1.07 | . | . | . | . | . | . | DFT | MS |
MMD-653 | Zr2Co12N | 1 | 15 | triclinic | P1 [1] | -0.147 | 0.182 | AGA search | 1.1 | 1.07 | . | . | . | . | . | . | DFT | MS |
MMD-654 | Zr2Co14N | 1 | 17 | triclinic | P1 [1] | -0.09 | 0.188 | AGA search | 1.15 | 1.11 | . | . | . | . | . | . | DFT | MS |
MMD-655 | Zr2Co14N | 1 | 17 | triclinic | P1 [1] | -0.095 | 0.194 | AGA search | 1.17 | 1.14 | . | . | . | . | . | . | DFT | MS |
MMD-656 | Zr2Co14N | 1 | 17 | triclinic | P1 [1] | -0.085 | 0.202 | AGA search | 1.23 | 1.19 | . | . | . | . | . | . | DFT | MS |
MMD-657 | Zr2Co14N | 1 | 17 | triclinic | P1 [1] | -0.078 | 0.19 | AGA search | 1.21 | 1.17 | . | . | . | . | . | . | DFT | MS |
MMD-658 | Zr2Co14N | 1 | 17 | triclinic | P1 [1] | -0.07 | 0.206 | AGA search | 1.22 | 1.18 | . | . | . | . | . | . | DFT | MS |
MMD-659 | Zr2Co14N | 1 | 17 | triclinic | P1 [1] | -0.083 | 0.238 | AGA search | 1.22 | 1.18 | . | . | . | . | . | . | DFT | MS |
MMD-660 | Zr2Co15N | 1 | 18 | triclinic | P-1 [2] | -0.112 | 0.188 | AGA search | 1.2 | 1.17 | . | . | . | . | . | . | DFT | MS |
MMD-661 | Zr2Co16N | 1 | 19 | triclinic | P-1 [2] | -0.11 | 0.138 | AGA search | 1.16 | 1.15 | . | . | . | . | . | . | DFT | MS |
MMD-662 | Zr2Co17N | 1 | 20 | triclinic | P1 [1] | -0.094 | 0.158 | AGA search | 1.21 | 1.2 | . | . | . | . | . | . | DFT | MS |
MMD-663 | Zr2Co17N | 1 | 20 | triclinic | P1 [1] | -0.093 | 0.142 | AGA search | 1.22 | 1.2 | . | . | . | . | . | . | DFT | MS |
MMD-664 | Zr2Co17N | 1 | 20 | triclinic | P1 [1] | -0.074 | 0.126 | AGA search | 1.15 | 1.16 | . | . | . | . | . | . | DFT | MS |
MMD-665 | Zr2Co18N | 1 | 21 | monoclinic | Pm [6] | -0.098 | 0.171 | AGA search | 1.26 | 1.25 | a | -0.27 | -0.12 | 0.14 | . | . | DFT | MS |
MMD-666 | ZrCo4N | 4 | 24 | orthorhombic | Cmcm [63] | -0.385 | 0.182 | AGA search | 1.04 | 1.02 | c | 0.78 | 0.73 | -0.04 | . | . | DFT | MS |
MMD-667 | ZrCo4N | 4 | 24 | orthorhombic | Cmcm [63] | -0.384 | 0.182 | AGA search | 1.04 | 1.02 | c | 0.77 | 0.73 | -0.04 | . | . | DFT | MS |
MMD-668 | ZrCo4N | 2 | 12 | orthorhombic | Cmcm [63] | -0.384 | 0.191 | AGA search | 1.05 | 1.03 | b | -0.07 | -0.82 | -0.75 | . | . | DFT | MS |
MMD-669 | ZrCo4N | 2 | 12 | orthorhombic | Cmcm [63] | -0.384 | 0.21 | AGA search | 1.05 | 1.03 | b | -0.08 | -0.81 | -0.73 | . | . | DFT | MS |
MMD-670 | ZrCo5N | 2 | 14 | orthorhombic | Pmma [51] | -0.318 | 0.146 | AGA search | 1.11 | 1.1 | a | -0.34 | 0.09 | 0.43 | . | . | DFT | MS |
MMD-671 | ZrCo5N | 2 | 14 | monoclinic | P2/c [13] | -0.289 | 0.237 | AGA search | 1.1 | 1.09 | c | 0.88 | 0.25 | -0.63 | . | . | DFT | MS |
MMD-672 | ZrCo5N | 4 | 28 | orthorhombic | Ima2 [46] | -0.249 | 0.144 | AGA search | 1.05 | 1.05 | c | 1.3 | -0.24 | -1.53 | . | . | DFT | MS |
MMD-673 | Zr2Co11N2 | 2 | 30 | tetragonal | I4/mmm [139] | -0.317 | 0.146 | AGA search | 1.23 | 1.22 | a | -0.04 | -1.58 | -1.54 | . | . | DFT | MS |
MMD-674 | ZrCo6N | 4 | 32 | monoclinic | C2/m [12] | -0.293 | 0.181 | AGA search | 1.12 | 1.1 | b | 0.04 | -0.18 | -0.22 | . | . | DFT | MS |
MMD-675 | Zr2Co13N2 | 1 | 17 | triclinic | P1 [1] | -0.205 | 0.237 | AGA search | 1.18 | 1.13 | . | . | . | . | . | . | DFT | MS |
MMD-676 | ZrCo7N | 2 | 18 | tetragonal | P4/nmm [129] | -0.242 | 0.159 | AGA search | 1.32 | 1.32 | c | 1.72 | 1.53 | -0.19 | . | . | DFT | MS |
MMD-677 | ZrCo7N | 2 | 18 | orthorhombic | Pmn2_1 [31] | -0.242 | 0.159 | AGA search | 1.32 | 1.32 | a | -0.04 | -1.78 | -1.74 | . | . | DFT | MS |
MMD-678 | ZrCo7N | 2 | 18 | tetragonal | P4/nmm [129] | -0.242 | 0.169 | AGA search | 1.32 | 1.32 | c | 1.73 | . | . | . | . | DFT | MS |
MMD-679 | ZrCo7N | 2 | 18 | tetragonal | P4/nmm [129] | -0.242 | 0.169 | AGA search | 1.32 | 1.32 | c | 1.68 | . | . | . | . | DFT | MS |
MMD-680 | Zr2Co15N2 | 1 | 19 | triclinic | P1 [1] | -0.179 | 0.139 | AGA search | 1.26 | 1.28 | . | . | . | . | . | . | DFT | MS |
MMD-681 | ZrCo8N | 4 | 40 | orthorhombic | Cmcm [63] | -0.206 | 0.146 | AGA search | 1.28 | 1.29 | c | 0.28 | 0.15 | -0.14 | . | . | DFT | MS |
MMD-682 | Zr2Co8N3 | 2 | 26 | monoclinic | C2 [5] | -0.3 | 0.144 | AGA search | 0.67 | 0.69 | b | 0.06 | -0.2 | -0.27 | . | . | DFT | MS |
MMD-683 | Zr(Co2N)2 | 2 | 14 | monoclinic | P2_1/m [11] | -0.345 | 0.122 | AGA search | 0.9 | 0.94 | c | 1.68 | 1.97 | 0.3 | . | . | DFT | MS |
MMD-684 | ZrCo5N2 | 2 | 16 | triclinic | P-1 [2] | -0.245 | 0.178 | AGA search | 0.79 | 0.81 | . | . | . | . | . | . | DFT | MS |
MMD-685 | ZrCo7N2 | 4 | 40 | monoclinic | C2/m [12] | -0.204 | 0.177 | AGA search | 0.92 | 0.99 | b | 0.19 | -0.41 | -0.6 | . | . | DFT | MS |
MMD-686 | ZrCo7N2 | 2 | 20 | orthorhombic | Pmc2_1 [26] | -0.202 | 0.197 | AGA search | 1.07 | 1.11 | a | -0.61 | -2.27 | -1.66 | . | . | DFT | MS |
MMD-687 | ZrCo7N2 | 2 | 20 | orthorhombic | Pmc2_1 [26] | -0.202 | 0.198 | AGA search | 1.08 | 1.12 | a | -0.63 | -0.85 | -0.22 | . | . | DFT | MS |
MMD-688 | Zr(Co4N)2 | 2 | 22 | tetragonal | I-4m2 [119] | -0.159 | 0.086 | AGA search | 1.14 | 1.15 | c | 1.32 | . | . | . | . | DFT | MS |
MMD-689 | Zr(Co4N)2 | 2 | 22 | tetragonal | I-4m2 [119] | -0.159 | 0.065 | AGA search | 1.14 | 1.15 | c | 1.3 | . | . | . | . | DFT | MS |
MMD-690 | ZrCo9N2 | 1 | 12 | orthorhombic | Pmm2 [25] | -0.12 | 0.178 | AGA search | 1 | 1.03 | c | 0.04 | -0.19 | -0.23 | . | . | DFT | MS |
MMD-691 | ZrCo9N2 | 1 | 12 | orthorhombic | Pmm2 [25] | -0.123 | 0.177 | AGA search | 0.99 | 1.02 | c | 0.41 | -0.59 | -1.01 | . | . | DFT | MS |
MMD-692 | ZrCo9N2 | 1 | 12 | orthorhombic | Pmm2 [25] | -0.123 | 0.18 | AGA search | 0.99 | 1.02 | c | 0.41 | -0.59 | -1 | . | . | DFT | MS |
MMD-693 | ZrCo9N2 | 1 | 12 | monoclinic | Pm [6] | -0.109 | 0.17 | AGA search | 1.11 | 1.14 | a | -0.41 | 0.41 | 0.82 | . | . | DFT | MS |
MMD-694 | ZrCo9N2 | 1 | 12 | orthorhombic | Pmm2 [25] | -0.123 | 0.181 | AGA search | 0.99 | 1.02 | c | 0.42 | -0.58 | -1 | . | . | DFT | MS |
MMD-695 | ZrCo9N2 | 1 | 12 | orthorhombic | Pmm2 [25] | -0.12 | 0.181 | AGA search | 1 | 1.03 | a | -0.16 | 0.04 | 0.2 | . | . | DFT | MS |
MMD-696 | ZrCo9N2 | 2 | 24 | orthorhombic | Imm2 [44] | -0.119 | 0.182 | AGA search | 1.01 | 1.04 | c | 0.16 | -0.04 | -0.2 | . | . | DFT | MS |
MMD-697 | ZrCo9N2 | 2 | 24 | orthorhombic | Imm2 [44] | -0.119 | 0.182 | AGA search | 1.02 | 1.04 | c | 0.18 | -0.03 | -0.21 | . | . | DFT | MS |
MMD-698 | ZrCo9N2 | 1 | 12 | orthorhombic | Pmm2 [25] | -0.12 | 0.146 | AGA search | 1 | 1.03 | a | -0.02 | -0.17 | -0.15 | . | . | DFT | MS |
MMD-699 | ZrCo9N2 | 2 | 24 | orthorhombic | Imm2 [44] | -0.119 | 0.25 | AGA search | 1.01 | 1.04 | c | 0.17 | -0.04 | -0.21 | . | . | DFT | MS |
MMD-700 | ZrCo9N2 | 2 | 24 | orthorhombic | Imm2 [44] | -0.119 | 0.149 | AGA search | 1.01 | 1.04 | c | 0.17 | -0.04 | -0.21 | . | . | DFT | MS |