| Formula | Ba2Ni2O6 |
| Reduced formula | BaNiO3 |
| Stoichiometry | ABC3 |
| Number of species | 3 |
| Number of atoms | 10 |
| Unique ID | 11 |
| Unit cell volume [Å3] | 125.028 |
| Effective electron mass [me] | 0.937 |
| Effective hole mass [me] | 0.957 |
| Direct band gap (GLLB-SC) [eV] | 2.394 |
| Indirect band gap (GLLB-SC) [eV] | 2.378 |
| Band gap (PBE) [eV] | 1.615 |
| Crystal system | Hexagonal |
| ICSD number | 175 |
| Derivative discontinuity (GLLB-SC) [eV] | 0.635 |
| Number of species | 3 |
| Space group | 194 |
| Defect tolerant | No |
| Magnetic | No |