| Full formula | Space group | HM | HALL | Lattice system | Band gap | Structure file | Source |
|---|---|---|---|---|---|---|---|
| Ni3Se2 | 155 | R32 | R 3 2" | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| In2Se3 | 12 | C2/m | -C 2y | Monoclinic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CRu3Ta | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| BEuPd3 | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| N3TaTh | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Al2C2Mg | 164 | P-3m1 | -P 3 2" | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CSnY3 | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| IKO3 | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Co2GdGe2 | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Au4Ho | 87 | I4/m | -I 4 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| F4Sn | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| NiSi3Sr | 107 | I4mm | I 4 -2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Mn3NSn | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CaP2Pd2 | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CPbSc3 | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| LiNi2P2 | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Ni2Si2Tb | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Cl3CsGe | 160 | R3m | R 3 -2" | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CTlYb3 | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Al2Si2Sm | 164 | P-3m1 | -P 3 2" | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |