| Formula | Cu2P2Se6 |
| Reduced formula | CuPSe3 |
| Stoichiometry | ABC3 |
| Number of species | 3 |
| Number of atoms | 10 |
| Unique ID | 7 |
| Unit cell volume [Å3] | 183.142 |
| name of the prototype | BaNiO3 |
| name of the system | PCuSe3 |
| Space group | P6_3/mmc (194) |
| PBE total energy [eV] | -34.011 |
| PBE heat of formation [eV/atom] | 0.448 |
| Energy [eV] | 337.807 |
| Maximum force [eV/Å] | 0.002 |
| Maximum stress component [eV/Å3] | 0.002 |