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-3401 | ZnCu2Ni | 1 | 4 | tetragonal | P4/mmm [123] | -0.121 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-30593 |
MMD-3402 | TiGaNi | 3 | 9 | hexagonal | P-62m [189] | -0.546 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-30656 |
MMD-3403 | TiGaNi2 | 4 | 16 | cubic | Fm-3m [225] | -0.534 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-30657 |
MMD-3404 | VGaNi2 | 4 | 16 | cubic | Fm-3m [225] | -0.278 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-30658 |
MMD-3405 | YGa2Ni3 | 3 | 18 | hexagonal | P6/mmm [191] | -0.539 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-30659 |
MMD-3406 | Ti4Ga3Ni2 | 1 | 9 | hexagonal | P-62m [189] | -0.445 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-30705 |
MMD-3407 | Zn36Ga5Ni8 | 1 | 49 | cubic | P-43m [215] | -0.153 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-30707 |
MMD-3408 | Sc2Ni12P7 | 1 | 21 | hexagonal | P-6 [174] | -0.752 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-3084 |
MMD-3409 | ScSi3Ni | 4 | 20 | orthorhombic | Cmmm [65] | -0.627 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-3129 |
MMD-3410 | Ti6Si7Ni16 | 4 | 116 | cubic | Fm-3m [225] | -0.708 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-3337 |
MMD-3411 | NbGaNi2 | 4 | 16 | cubic | Fm-3m [225] | -0.338 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-3539 |
MMD-3412 | Sc(SiNi)2 | 2 | 10 | tetragonal | I4/mmm [139] | -0.796 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-3587 |
MMD-3413 | YAl4Ni | 4 | 24 | orthorhombic | Cmcm [63] | -0.558 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-3602 |
MMD-3414 | Nb6Si7Ni16 | 4 | 116 | cubic | Fm-3m [225] | -0.604 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-3640 |
MMD-3415 | NiAsS | 4 | 12 | cubic | P2_13 [198] | -0.329 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-3830 |
MMD-3416 | ZrAlNi2 | 4 | 16 | cubic | Fm-3m [225] | -0.612 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-3944 |
MMD-3417 | YAl3Ni | 4 | 20 | orthorhombic | Pnma [62] | -0.605 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-4054 |
MMD-3418 | Y3(AlNi3)2 | 4 | 44 | cubic | Im-3m [229] | -0.559 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-4577 |
MMD-3419 | Si2Ni6B | 1 | 9 | hexagonal | P-62m [189] | -0.474 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-4720 |
MMD-3420 | NbAlNi2 | 4 | 16 | cubic | Fm-3m [225] | -0.442 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-4813 |
MMD-3421 | Y4Al23Ni6 | 2 | 66 | monoclinic | C2/m [12] | -0.519 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-4847 |
MMD-3422 | V2NiS4 | 2 | 14 | monoclinic | C2/m [12] | -0.811 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-4909 |
MMD-3423 | CrNiAs | 3 | 9 | hexagonal | P-62m [189] | -0.195 | 0 (stable) | MP | 0.99 | 0.86 | . | . | . | . | . | . | DFT | mp-4989 |
MMD-3424 | V3SiNi2 | 16 | 96 | cubic | Fd-3m [227] | -0.305 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-504625 |
MMD-3425 | NbNiAs2 | 4 | 16 | orthorhombic | Pnma [62] | -0.486 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-504835 |
MMD-3426 | Ti2NiP5 | 4 | 32 | orthorhombic | Pnma [62] | -0.76 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-505081 |
MMD-3427 | Zr9(NiP2)2 | 2 | 30 | tetragonal | P4/mbm [127] | -1.005 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-505278 |
MMD-3428 | Al3(Ni10B3)2 | 4 | 116 | cubic | Fm-3m [225] | -0.4 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-505472 |
MMD-3429 | Al(Ni10B7)2 | 4 | 140 | cubic | Fm-3m [225] | -0.281 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-505473 |
MMD-3430 | Zr(Ni2P)2 | 2 | 14 | tetragonal | P4_2/mnm [136] | -0.812 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-505598 |
MMD-3431 | NiPS | 4 | 12 | cubic | P2_13 [198] | -0.368 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-505820 |
MMD-3432 | YAl3Ni2 | 3 | 18 | hexagonal | P6/mmm [191] | -0.664 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-5063 |
MMD-3433 | TiSiNi | 4 | 12 | orthorhombic | Pnma [62] | -0.849 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-510409 |
MMD-3434 | SiNi2P | 8 | 32 | orthorhombic | Pbca [61] | -0.457 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-510422 |
MMD-3435 | Y(NiGe)2 | 2 | 10 | tetragonal | I4/mmm [139] | -0.692 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-5109 |
MMD-3436 | Zr2(Ni7B2)3 | 4 | 116 | cubic | Fm-3m [225] | -0.378 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-5172 |
MMD-3437 | Y(SiNi)2 | 2 | 10 | tetragonal | I4/mmm [139] | -0.864 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-5176 |
MMD-3438 | Ni5(Mo3Se4)8 | 1 | 61 | triclinic | P1 [1] | -0.473 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-530701 |
MMD-3439 | Sc6Si7Ni16 | 4 | 116 | cubic | Fm-3m [225] | -0.766 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-5382 |
MMD-3440 | Nb3SiNi2 | 16 | 96 | cubic | Fd-3m [227] | -0.41 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-540747 |
MMD-3441 | Y6Ni20P13 | 1 | 39 | hexagonal | P-6 [174] | -0.919 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-541124 |
MMD-3442 | Zr2(NiP)3 | 4 | 32 | orthorhombic | Pnma [62] | -1.062 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-541909 |
MMD-3443 | Cr6Si7Ni16 | 4 | 116 | cubic | Fm-3m [225] | -0.34 | . | MP | 0.59 | 0.59 | . | . | . | . | . | . | DFT | mp-541940 |
MMD-3444 | Sc3(Si2Ni)2 | 4 | 36 | orthorhombic | Pnma [62] | -0.846 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-542486 |
MMD-3445 | NiCN2 | 2 | 8 | hexagonal | P6_3/mmc [194] | 0.304 | . | MP | 0.13 | 0.15 | . | . | . | . | . | . | DFT | mp-567262 |
MMD-3446 | NiMoP8 | 2 | 20 | trigonal | P-31c [163] | -0.288 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-5673 |
MMD-3447 | Sc4Si7Ni12 | 6 | 138 | orthorhombic | Immm [71] | -0.723 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-567443 |
MMD-3448 | Y3Ni13B2 | 1 | 18 | hexagonal | P6/mmm [191] | -0.429 | . | MP | 0.07 | 0.06 | . | . | . | . | . | . | DFT | mp-567863 |
MMD-3449 | Y(NiP)2 | 2 | 10 | tetragonal | I4/mmm [139] | -1.016 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-568940 |
MMD-3450 | Ni3Mo3C | 16 | 112 | cubic | Fd-3m [227] | -0.095 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-569179 |
MMD-3451 | V2NiSe4 | 2 | 14 | monoclinic | C2/m [12] | -0.523 | . | MP | 0.3 | 0.19 | . | . | . | . | . | . | DFT | mp-569662 |
MMD-3452 | Sc6Si11Ni18 | 4 | 140 | orthorhombic | Immm [71] | -0.767 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-570147 |
MMD-3453 | Y11(Ni10C)6 | 2 | 154 | cubic | Im-3m [229] | -0.274 | . | MP | 0.03 | 0.03 | . | . | . | . | . | . | DFT | mp-570148 |
MMD-3454 | Zr6Si7Ni16 | 4 | 116 | cubic | Fm-3m [225] | -0.778 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-570166 |
MMD-3455 | Sc6Ni16Ge7 | 4 | 116 | cubic | Fm-3m [225] | -0.602 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-570547 |
MMD-3456 | ZrAlNi | 3 | 9 | hexagonal | P-62m [189] | -0.66 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-5723 |
MMD-3457 | Si2Ni7P5 | 4 | 56 | orthorhombic | Pbcn [60] | -0.421 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-582159 |
MMD-3458 | Ti6Ni16Ge7 | 4 | 116 | cubic | Fm-3m [225] | -0.49 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-582759 |
MMD-3459 | Y2AlNi2 | 2 | 10 | orthorhombic | Immm [71] | -0.538 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-604516 |
MMD-3460 | Ni2GeP | 8 | 32 | orthorhombic | Pbca [61] | -0.355 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-618929 |
MMD-3461 | Ni6Mo2P3 | 2 | 22 | orthorhombic | Pmmn [59] | -0.469 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-630883 |
MMD-3462 | V6Si7Ni16 | 4 | 116 | cubic | Fm-3m [225] | -0.472 | . | MP | 0.23 | 0.23 | . | . | . | . | . | . | DFT | mp-636953 |
MMD-3463 | Zr5AlNi4 | 2 | 20 | tetragonal | P4_2/m [84] | -0.478 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-637263 |
MMD-3464 | Sc9Ni5Ge8 | 2 | 44 | orthorhombic | Immm [71] | -0.768 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-637866 |
MMD-3465 | Zr4AlNi2 | 16 | 112 | cubic | Fd-3m [227] | 0.117 | . | MP | 0.01 | 0 | . | . | . | . | . | . | DFT | mp-645193 |
MMD-3466 | Sc2(Ni7B2)3 | 4 | 116 | cubic | Fm-3m [225] | -0.379 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-647205 |
MMD-3467 | Si2Ni5P3 | 8 | 80 | orthorhombic | Pbca [61] | -0.421 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-649521 |
MMD-3468 | Ni5Ge2P3 | 8 | 80 | orthorhombic | Pbca [61] | -0.375 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-662818 |
MMD-3469 | Zr6Ni16Ge7 | 4 | 116 | cubic | Fm-3m [225] | -0.598 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-672651 |
MMD-3470 | Nb6Ni16Ge7 | 4 | 116 | cubic | Fm-3m [225] | -0.375 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-672653 |
MMD-3471 | NiPS3 | 4 | 20 | monoclinic | C2/m [12] | -0.193 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-676040 |
MMD-3472 | V3NiS6 | 3 | 30 | trigonal | R-3 [148] | -0.81 | . | MP | 0.15 | 0.11 | . | . | . | . | . | . | DFT | mp-676058 |
MMD-3473 | Ti7Ni3N10 | 2 | 40 | orthorhombic | Imm2 [44] | -0.902 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-676800 |
MMD-3474 | NiMo3S4 | 2 | 16 | triclinic | P-1 [2] | -0.598 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-685980 |
MMD-3475 | Ga2NiS4 | 1 | 7 | trigonal | P-3m1 [164] | -0.511 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-6959 |
MMD-3476 | V4NiS8 | 2 | 26 | monoclinic | C2/m [12] | -0.831 | . | MP | 0.24 | 0.17 | . | . | . | . | . | . | DFT | mp-696867 |
MMD-3477 | ScNiGe | 4 | 12 | orthorhombic | Pnma [62] | -0.818 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-7066 |
MMD-3478 | TiAlNi2 | 4 | 16 | cubic | Fm-3m [225] | -0.626 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-7187 |
MMD-3479 | YNi4B | 2 | 12 | hexagonal | P6/mmm [191] | -0.486 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-7559 |
MMD-3480 | NiMoP | 3 | 9 | hexagonal | P-62m [189] | -0.562 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-7632 |
MMD-3481 | Cr11Ni40Mo9 | 1 | 60 | triclinic | P1 [1] | -0.049 | . | MP | 0.02 | 0.02 | . | . | . | . | . | . | DFT | mp-766580 |
MMD-3482 | Cr8Ni50Mo17 | 1 | 75 | triclinic | P1 [1] | -0.065 | . | MP | 0.02 | 0.02 | . | . | . | . | . | . | DFT | mp-766895 |
MMD-3483 | Cr22Ni50Mo3 | 1 | 75 | triclinic | P1 [1] | -0.035 | 0 (stable) | MP | 0.03 | 0.03 | . | . | . | . | . | . | DFT | mp-767825 |
MMD-3484 | Cr7Ni20Mo3 | 2 | 60 | triclinic | P1 [1] | -0.04 | . | MP | 0.05 | 0.05 | . | . | . | . | . | . | DFT | mp-768498 |
MMD-3485 | Cr7Ni20Mo3 | 3 | 90 | triclinic | P1 [1] | -0.039 | . | MP | 0.05 | 0.05 | . | . | . | . | . | . | DFT | mp-768654 |
MMD-3486 | Ni(PS3)2 | 2 | 18 | monoclinic | C2 [5] | -0.132 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-769218 |
MMD-3487 | Zr(SiNi)2 | 2 | 10 | tetragonal | I4/mmm [139] | -0.828 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-7707 |
MMD-3488 | Cr11Ni40Mo9 | 2 | 120 | triclinic | P1 [1] | -0.045 | . | MP | 0.03 | 0.03 | . | . | . | . | . | . | DFT | mp-771746 |
MMD-3489 | V2NiSe4 | 2 | 14 | monoclinic | C2/m [12] | -0.593 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-7823 |
MMD-3490 | Si3NiP4 | 2 | 16 | tetragonal | I-42m [121] | -0.248 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-8311 |
MMD-3491 | Ni3GeC | 1 | 5 | cubic | Pm-3m [221] | 0.072 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-8370 |
MMD-3492 | Sc3Si3Ni | 4 | 28 | monoclinic | C2/m [12] | -0.867 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-8392 |
MMD-3493 | YNiGe3 | 4 | 20 | orthorhombic | Cmmm [65] | -0.58 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-8467 |
MMD-3494 | Nb4Ni2C | 16 | 112 | cubic | Fd-3m [227] | -0.397 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-864841 |
MMD-3495 | TiZnNi2 | 4 | 16 | cubic | Fm-3m [225] | -0.406 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-865093 |
MMD-3496 | Ti6Al16Ni7 | 4 | 116 | cubic | Fm-3m [225] | -0.567 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-865235 |
MMD-3497 | Ti2NiMo | 4 | 16 | cubic | Fm-3m [225] | -0.28 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-865591 |
MMD-3498 | Al(Ni3B2)4 | 12 | 252 | orthorhombic | Cmce [64] | -0.329 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-866315 |
MMD-3499 | Ti13Si31Ni40 | 2 | 168 | hexagonal | P6/mmm [191] | -0.702 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-867049 |
MMD-3500 | Zr2NiAs2 | 2 | 10 | hexagonal | P6_3/mmc [194] | -1.018 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-8786 |