| Formula | NTaSn2Ba3O8 |
| Reduced formula | NTaSn2Ba3O8 |
| Stoichiometry | ABC2D3E8 |
| Number of species | 5 |
| Number of atoms | 15 |
| Unique ID | 7 |
| Unit cell volume [Å3] | 206.763 |
| Direct bandgap GLLB-SC [eV] | 1.572 |
| Indirect bandgap GLLB-SC [eV] | 1.572 |
| Derivative discontinuity GLLB-SC [eV] | 0.370 |
| Cubic perovskite labeled as A-combination | BaSnO3 |
| Cubic perovskite labeled as B-combination | BaTaO2N |
| Sequence of A and B layers | AAB |
| GLLBSC Gamma-gap | 1.572 |
| Energy [eV] | -112.124 |