| Formula | I6Cu6Se18 |
| Reduced formula | ICuSe3 |
| Stoichiometry | ABC3 |
| Number of species | 3 |
| Number of atoms | 30 |
| Unique ID | Cu6I6Se18 |
| Unit cell volume [Å3] | 848.171 |
| Heat of formation [eV/atom] | -0.108 |
| Energy [eV] | -96.856 |
| Maximum force [eV/Å] | 0.074 |
| Maximum stress component [eV/Å3] | 0.004 |