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-3501 | AlVNi | 4 | 12 | cubic | F-43m [216] | 0.376 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-961650 |
MMD-3502 | YNiP | 4 | 12 | cubic | F-43m [216] | -0.936 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-961657 |
MMD-3503 | ZrNiGe | 4 | 12 | cubic | F-43m [216] | 0.036 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-961662 |
MMD-3504 | ScNiP | 4 | 12 | cubic | F-43m [216] | -1.041 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-961675 |
MMD-3505 | VGaNi | 4 | 12 | cubic | F-43m [216] | 0.311 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-961690 |
MMD-3506 | ZnCuNi2 | 4 | 16 | cubic | Fm-3m [225] | -0.11 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-971738 |
MMD-3507 | ScZnNi2 | 4 | 16 | cubic | Fm-3m [225] | -0.416 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-972935 |
MMD-3508 | Ga3(Ni10B3)2 | 4 | 116 | cubic | Fm-3m [225] | -0.321 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-977324 |
MMD-3509 | NbNiB | 4 | 12 | orthorhombic | Cmcm [63] | -0.589 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-9985 |
MMD-3510 | Ti2GaNi | 4 | 16 | cubic | F-43m [216] | -0.26 | . | MP | 0.75 | 0.6 | . | . | . | . | . | . | DFT | mp-999053 |
MMD-3511 | Ni(BMo)2 | 2 | 10 | orthorhombic | Immm [71] | -0.493 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-9999 |
MMD-3512 | Zn(NiS2)2 | 8 | 56 | cubic | Fd-3m [227] | -0.378 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mvc-11132 |
MMD-3513 | Zn(NiS2)4 | 3 | 39 | trigonal | R-3m [166] | -0.267 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mvc-11273 |
MMD-3514 | Zn(NiS2)4 | 3 | 39 | trigonal | R-3m [166] | -0.275 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mvc-11286 |
MMD-3515 | ZnNi2S5 | 2 | 16 | orthorhombic | Pmmn [59] | -0.239 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mvc-12967 |
MMD-3516 | Zn(NiN)2 | 1 | 5 | tetragonal | P-4m2 [115] | 0.485 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mvc-13905 |
MMD-3517 | Zn2NiN2 | 4 | 20 | monoclinic | C2/m [12] | 0.221 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mvc-15400 |
MMD-3518 | Zn(NiS2)2 | 2 | 14 | triclinic | P-1 [2] | -0.288 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mvc-16786 |
MMD-3519 | CrFeCoNi | 2 | 8 | monoclinic | Pm [6] | 0.004 | . | MP | 0.3 | 0.32 | . | . | . | . | . | . | DFT | mp-1012640 |
MMD-3520 | TiFeCoGe | 4 | 16 | cubic | F-43m [216] | -0.457 | . | MP | 0.25 | 0.24 | . | . | . | . | . | . | DFT | mp-1018012 |
MMD-3521 | MnFeCoGe | 4 | 16 | cubic | F-43m [216] | -0.162 | . | MP | 1.01 | 1 | <111> | . | . | . | 0 | . | DFT | mp-1018024 |
MMD-3522 | CrFeCoNi | 16 | 64 | triclinic | P1 [1] | 0.072 | . | MP | 0.63 | 0.67 | . | . | . | . | . | . | DFT | mp-1096923 |
MMD-3523 | Mn5Fe2BC2 | 4 | 40 | orthorhombic | Pnma [62] | -0.109 | . | MP | 0.05 | 0.07 | . | . | . | . | . | . | DFT | mp-1196534 |
MMD-3524 | CrFeCoSi | 4 | 16 | cubic | F-43m [216] | -0.295 | . | MP | 0.75 | 0.79 | . | . | . | . | . | . | DFT | mp-1213726 |
MMD-3525 | ZrScMnNi3 | 3 | 18 | trigonal | R3m [160] | -0.397 | . | MP | 0.44 | 0.36 | ab plane | -0.79 | . | . | . | . | DFT | mp-1215226 |
MMD-3526 | Ti4FeCoS8 | 1 | 14 | triclinic | P-1 [2] | -1.144 | . | MP | 0.07 | 0.05 | . | . | . | . | . | . | DFT | mp-1217221 |
MMD-3527 | ScGa4Fe3Co8 | 3 | 48 | trigonal | R-3m [166] | -0.249 | . | MP | 0.95 | 0.91 | . | . | . | . | . | . | DFT | mp-1219338 |
MMD-3528 | MnAlFeCo | 4 | 16 | cubic | F-43m [216] | -0.25 | . | MP | 0.75 | 0.76 | . | . | . | . | . | . | DFT | mp-1221633 |
MMD-3529 | MnFeSeS | 3 | 12 | trigonal | R3m [160] | -0.051 | . | MP | 0.62 | 0.52 | . | . | . | . | . | . | DFT | mp-1221700 |
MMD-3530 | MnCo21B6Mo | 4 | 116 | cubic | F-43m [216] | -0.2 | . | MP | 0.76 | 0.91 | . | . | . | . | . | . | DFT | mp-1221854 |
MMD-3531 | Mn2SiNi2Ge | 2 | 12 | orthorhombic | Pmc2_1 [26] | -0.357 | . | MP | 0.96 | 0.9 | a | -0.65 | -0.55 | 0.11 | . | . | DFT | mp-1221860 |
MMD-3532 | Mn2FeCoP2 | 2 | 12 | orthorhombic | Pmc2_1 [26] | -0.588 | 0 (stable) | MP | 0.95 | 0.98 | a | -0.52 | -0.3 | 0.21 | . | . | DFT | mp-1221920 |
MMD-3533 | Mn3FeCo2P3 | 4 | 36 | monoclinic | Pm [6] | -0.602 | 0 (stable) | MP | 0.97 | 1 | b | -0.33 | -0.51 | -0.18 | . | . | DFT | mp-1221995 |
MMD-3534 | Mn4CoNi3Ge4 | 1 | 12 | monoclinic | Pm [6] | -0.221 | . | MP | 1.02 | 0.91 | b | -0.24 | -0.46 | -0.22 | . | . | DFT | mp-1222036 |
MMD-3535 | Mn2Fe4SiGe | 3 | 24 | trigonal | R-3m [166] | -0.219 | . | MP | 0.75 | 0.78 | ab plane | -0.18 | . | . | . | . | DFT | mp-1222068 |
MMD-3536 | Mn2GaCo4Ge | 3 | 24 | trigonal | R-3m [166] | -0.232 | 0 (stable) | MP | 1.13 | 1.12 | ab plane | -0.02 | . | . | . | . | DFT | mp-1222096 |
MMD-3537 | Mn4Fe8SiGe3 | 3 | 48 | trigonal | R-3m [166] | -0.159 | . | MP | 0.75 | 0.76 | . | . | . | . | . | . | DFT | mp-1222097 |
MMD-3538 | Mn4Co4Si3Ge | 1 | 12 | monoclinic | Pm [6] | -0.375 | . | MP | 1.19 | 1.13 | b | 0.17 | -0.21 | -0.38 | . | . | DFT | mp-1222104 |
MMD-3539 | Mn2Co2SiGe | 2 | 12 | orthorhombic | Pmc2_1 [26] | -0.309 | . | MP | 1.21 | 1.13 | a | -0.19 | 0.15 | 0.34 | . | . | DFT | mp-1222109 |
MMD-3540 | Mn4Ga3Co8Ge | 3 | 48 | trigonal | R-3m [166] | -0.222 | 0 (stable) | MP | 1.08 | 1.07 | . | . | . | . | . | . | DFT | mp-1222222 |
MMD-3541 | FeCo(NiS2)4 | 4 | 56 | cubic | F-43m [216] | -0.389 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1224992 |
MMD-3542 | Fe3Ni(Mo3N)2 | 2 | 24 | monoclinic | P2_1 [4] | -0.193 | . | MP | 0.51 | 0.48 | b | 0.11 | -0.17 | -0.29 | . | . | DFT | mp-1225027 |
MMD-3543 | FeCo16NiS16 | 1 | 34 | tetragonal | P4/mmm [123] | -0.479 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1225063 |
MMD-3544 | FeNi(PS3)2 | 2 | 20 | monoclinic | C2 [5] | -0.217 | . | MP | 0.6 | 0.35 | . | . | . | . | . | . | DFT | mp-1225067 |
MMD-3545 | GaFe2Co4Si | 3 | 24 | trigonal | R-3m [166] | -0.299 | 0 (stable) | MP | 1.34 | 1.37 | c | 0.01 | . | . | . | . | DFT | mp-1225089 |
MMD-3546 | FeNiMo3N | 4 | 24 | cubic | P2_13 [198] | -0.216 | . | MP | 0.36 | 0.34 | <111> | . | . | . | -0.06 | . | DFT | mp-1225097 |
MMD-3547 | GaFe4Co8Si3 | 3 | 48 | trigonal | R-3m [166] | -0.329 | . | MP | 1.36 | 1.41 | . | . | . | . | . | . | DFT | mp-1225114 |
MMD-3548 | FeNi3(Mo3N)2 | 2 | 24 | monoclinic | P2_1 [4] | -0.245 | . | MP | 0.18 | 0.17 | b | 0.04 | -0.17 | -0.2 | . | . | DFT | mp-1225439 |
MMD-3549 | Co4CuNiS8 | 4 | 56 | cubic | F-43m [216] | -0.455 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1226044 |
MMD-3550 | CoNi(AsS)2 | 2 | 12 | monoclinic | P2_1 [4] | -0.37 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1226061 |
MMD-3551 | CoNi(PS3)2 | 2 | 20 | monoclinic | C2 [5] | -0.231 | . | MP | 0.1 | 0.06 | . | . | . | . | . | . | DFT | mp-1226098 |
MMD-3552 | Cr8Co3NiS16 | 1 | 28 | tetragonal | P-4m2 [115] | -0.588 | . | MP | 0.94 | 0.66 | . | . | . | . | . | . | DFT | mp-1226110 |
MMD-3553 | CoCuNiS4 | 4 | 28 | orthorhombic | Imma [74] | -0.392 | . | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1226116 |
MMD-3554 | Cr4FeNiS8 | 4 | 56 | cubic | F-43m [216] | -0.618 | . | MP | 0.94 | 0.65 | . | . | . | . | . | . | DFT | mp-1226289 |
MMD-3555 | Cr4FeCoS8 | 4 | 56 | cubic | F-43m [216] | -0.57 | . | MP | 1.16 | 0.8 | . | . | . | . | . | . | DFT | mp-1226300 |
MMD-3556 | Cr4CoNiS8 | 4 | 56 | cubic | F-43m [216] | -0.613 | . | MP | 0.82 | 0.58 | . | . | . | . | . | . | DFT | mp-1226342 |
MMD-3557 | FeNi2(CN)6 | 4 | 60 | cubic | F-43m [216] | 0.627 | . | MP | 0.19 | 0.13 | . | . | . | . | . | . | DFT | mp-21498 |
MMD-3558 | FeCo2(CN)6 | 4 | 60 | cubic | F-43m [216] | 0.55 | . | MP | 0.16 | 0.12 | . | . | . | . | . | . | DFT | mp-22015 |
MMD-3559 | Mn2Fe(CN)6 | 1 | 15 | trigonal | P-31m [162] | 0.116 | . | MP | 0.67 | 0.57 | ab plane | -0.32 | . | . | . | . | DFT | mp-567650 |
MMD-3560 | TiGaFeCo | 4 | 16 | cubic | F-43m [216] | -0.46 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-998964 |
MMD-3561 | TiFeCoSi | 4 | 16 | cubic | F-43m [216] | -0.65 | . | MP | 0.25 | 0.25 | . | . | . | . | . | . | DFT | mp-998971 |
MMD-3562 | TiFeCoAs | 4 | 16 | cubic | F-43m [216] | -0.347 | . | MP | 0.5 | 0.47 | . | . | . | . | . | . | DFT | mp-998974 |
MMD-3563 | TiAlFeCo | 4 | 16 | cubic | F-43m [216] | -0.576 | 0 (stable) | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-998980 |
MMD-3564 | MnGaFeCo | 4 | 16 | cubic | F-43m [216] | -0.115 | . | MP | 0.76 | 0.76 | . | . | . | . | . | . | DFT | mp-999552 |
MMD-3565 | CrN | 1 | 2 | cubic | Pm-3m [221] | 0.156 | 0.687 | MP | 0.46 | 0.67 | . | . | . | . | . | . | DFT | mp-1009485 |
MMD-3566 | CrSe2 | 1 | 3 | trigonal | P-3m1 [164] | -0.467 | 0 (stable) | MP | 0.74 | 0.41 | . | . | . | . | . | . | DFT | mp-1009581 |
MMD-3567 | CrN2 | 4 | 12 | cubic | Fm-3m [225] | 0.687 | 1.041 | MP | 0.35 | 0.46 | . | . | . | . | . | . | DFT | mp-1014264 |
MMD-3568 | Cr3N2 | 2 | 10 | tetragonal | I4/mmm [139] | -0.369 | 0.089 | MP | 0.34 | 0.42 | . | . | . | . | . | . | DFT | mp-1014303 |
MMD-3569 | Cr3N2 | 16 | 80 | cubic | Ia-3 [206] | -0.341 | 0.117 | MP | 0.33 | 0.41 | . | . | . | . | . | . | DFT | mp-1014318 |
MMD-3570 | CrN2 | 12 | 36 | tetragonal | P4_32_12 [96] | 0.112 | 0.465 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1014339 |
MMD-3571 | Cr3N4 | 2 | 14 | hexagonal | P6_3/m [176] | -0.32 | 0.135 | MP | 0.2 | 0.23 | . | . | . | . | . | . | DFT | mp-1014345 |
MMD-3572 | Cr3N4 | 4 | 28 | cubic | I-43d [220] | -0.253 | 0.202 | MP | 0.68 | 0.71 | . | . | . | . | . | . | DFT | mp-1014347 |
MMD-3573 | Cr3N4 | 4 | 28 | orthorhombic | Pnma [62] | -0.321 | 0.134 | MP | 0.84 | 0.97 | . | . | . | . | . | . | DFT | mp-1014358 |
MMD-3574 | Cr3N4 | 4 | 28 | orthorhombic | Pnma [62] | -0.215 | 0.24 | MP | 0.67 | 0.86 | . | . | . | . | . | . | DFT | mp-1014365 |
MMD-3575 | CrN2 | 2 | 6 | tetragonal | P4_2/mnm [136] | 0.272 | 0.626 | MP | 0.01 | 0.01 | . | . | . | . | . | . | DFT | mp-1014366 |
MMD-3576 | Cr3N4 | 4 | 28 | trigonal | P31c [159] | -0.297 | 0.158 | MP | 0.72 | 0.68 | . | . | . | . | . | . | DFT | mp-1014369 |
MMD-3577 | CrN2 | 8 | 24 | cubic | Fd-3m [227] | 0.088 | 0.442 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1014373 |
MMD-3578 | Cr3N4 | 8 | 56 | cubic | Fd-3m [227] | -0.304 | 0.151 | MP | 0.81 | 0.97 | . | . | . | . | . | . | DFT | mp-1014379 |
MMD-3579 | Cr3N2 | 4 | 20 | orthorhombic | Pbcn [60] | -0.304 | 0.154 | MP | 0.19 | 0.24 | . | . | . | . | . | . | DFT | mp-1014444 |
MMD-3580 | Cr3N2 | 1 | 5 | trigonal | P-3m1 [164] | -0.136 | 0.322 | MP | 0.45 | 0.54 | . | . | . | . | . | . | DFT | mp-1014454 |
MMD-3581 | Cr3N4 | 1 | 7 | cubic | Pm-3m [221] | -0.13 | 0.325 | MP | 0.47 | 0.61 | . | . | . | . | . | . | DFT | mp-1014460 |
MMD-3582 | CrN2 | 4 | 12 | orthorhombic | Ibam [72] | 0.37 | 0.724 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1014478 |
MMD-3583 | Cr3N4 | 2 | 14 | hexagonal | P6_3/m [176] | -0.303 | 0.152 | MP | 0.77 | 0.72 | . | . | . | . | . | . | DFT | mp-1014558 |
MMD-3584 | CrN2 | 48 | 144 | orthorhombic | Cmcm [63] | 0.095 | 0.449 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1014565 |
MMD-3585 | CrN2 | 8 | 24 | orthorhombic | I2_12_12_1 [24] | 0.263 | 0.617 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1014910 |
MMD-3586 | CrN2 | 4 | 12 | cubic | Pa-3 [205] | 0.068 | 0.422 | MP | 0.74 | 0.96 | . | . | . | . | . | . | DFT | mp-1014993 |
MMD-3587 | CrN2 | 36 | 108 | trigonal | R-3m [166] | 0.114 | 0.468 | MP | 0.02 | 0.01 | . | . | . | . | . | . | DFT | mp-1014995 |
MMD-3588 | CrN2 | 8 | 24 | monoclinic | Cc [9] | 0.19 | 0.544 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1015026 |
MMD-3589 | Cr3N4 | 4 | 28 | trigonal | P31c [159] | -0.138 | 0.316 | MP | 0.86 | 0.82 | . | . | . | . | . | . | DFT | mp-1015065 |
MMD-3590 | CrN2 | 4 | 12 | monoclinic | Pc [7] | 0.358 | 0.712 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1015076 |
MMD-3591 | CrN2 | 4 | 12 | monoclinic | P2 [3] | 0.368 | 0.722 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1015567 |
MMD-3592 | CrN2 | 4 | 12 | orthorhombic | Pbcn [60] | 0.257 | 0.611 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1015582 |
MMD-3593 | CrN2 | 3 | 9 | hexagonal | P6_222 [180] | 0.338 | 0.692 | MP | 0.78 | 0.77 | . | . | . | . | . | . | DFT | mp-1015612 |
MMD-3594 | CrN2 | 3 | 9 | trigonal | P3_221 [154] | 0.222 | 0.576 | MP | 0.39 | 0.59 | . | . | . | . | . | . | DFT | mp-1015908 |
MMD-3595 | CrN2 | 32 | 96 | monoclinic | P2_1/m [11] | 0.116 | 0.47 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1016048 |
MMD-3596 | CrN2 | 8 | 24 | orthorhombic | Ima2 [46] | 0.1 | 0.454 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1016058 |
MMD-3597 | CrN2 | 32 | 96 | tetragonal | I4_1/amd [141] | 0.145 | 0.499 | MP | 0.03 | 0.01 | . | . | . | . | . | . | DFT | mp-1016059 |
MMD-3598 | CrN2 | 4 | 12 | triclinic | P1 [1] | 0.188 | 0.542 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1016063 |
MMD-3599 | CrN2 | 4 | 12 | triclinic | P1 [1] | 0.228 | 0.582 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1016069 |
MMD-3600 | CrN2 | 4 | 12 | monoclinic | P2_1 [4] | 0.087 | 0.44 | MP | 0 | 0 | . | . | . | . | . | . | DFT | mp-1016070 |