| Formula | CaNTaO2 |
| Reduced formula | CaNTaO2 |
| Stoichiometry | ABCD2 |
| Number of species | 4 |
| Number of atoms | 5 |
| Unique ID | 6 |
| Unit cell volume [Å3] | 67.841 |
| Name of the structure | CaTaO2N |
| Perovskite phase | cubic |
| Direct bandgap GLLB-SC [eV] | 1.833 |
| Indirect bandgap GLLB-SC [eV] | 1.833 |
| Derivative discontinuity GLLB-SC [eV] | 0.336 |
| Calculated efficiency (thickness 1 nm) [eV] | 0.152 |
| Calculated efficiency (infinite thickness) [eV] | 0.272 |
| Energy [eV] | -41.987 |
| Total magnetic moment [μB] | 0.000 |