| Formula | Bi2P2Se6 |
| Reduced formula | BiPSe3 |
| Stoichiometry | ABC3 |
| Number of species | 3 |
| Number of atoms | 10 |
| Unique ID | 3 |
| Unit cell volume [Å3] | 219.118 |
| name of the prototype | BaNiO3 |
| name of the system | BiPSe3 |
| Space group | P6_3/mmc (194) |
| PBE total energy [eV] | -39.827 |
| PBE heat of formation [eV/atom] | 0.066 |
| Energy [eV] | 563.765 |
| Maximum force [eV/Å] | 0.011 |
| Maximum stress component [eV/Å3] | 0.001 |