| Formula | Ni2P2Se6 |
| Reduced formula | NiPSe3 |
| Stoichiometry | ABC3 |
| Number of species | 3 |
| Number of atoms | 10 |
| Unique ID | 10 |
| Unit cell volume [Å3] | 192.686 |
| name of the prototype | BaNiO3 |
| name of the system | NiPSe3 |
| Space group | P6_3/mmc (194) |
| PBE total energy [eV] | -39.696 |
| PBE heat of formation [eV/atom] | 0.594 |
| Energy [eV] | 329.426 |
| Maximum force [eV/Å] | 0.001 |
| Maximum stress component [eV/Å3] | 0.000 |