- Compound Formula
- TiO2
- Name
- Rutile TiO2
- # Atoms
- 6
- Stoichiometry
- Unit Cell
- a
- 4.5769
- b
- 4.5769
- c
- 2.9525
- alpha
- 90.0
- beta
- 90.0
- gamma
- 90.0
- Space Group
- 136 (P 42/m n m)
- Energy (eV)
- -54339.112622
- Energy Method
- Crystal - PBE (Tight)
- k-points
- [3, 3, 3]
- Status
- Calculated
- ID
- 5d7bd23a6164bd7ccd671942
- Data Modified
- 13/09/2019 17:26:48
- Metadata Modified
- 07/05/2020 16:39:58
More Actions
Related Bulk Structures
Thumbnail | Status | Energy (eV) | Energy Calculation | Energy Method | k-points |
| Published | | N/A | | |
| Calculated | -54339.163014 | N/A | Crystal - PBE (Tight) | [4, 4, 4] |
| Calculated | -54339.175493 | N/A | Crystal - PBE (Tight) | [5, 5, 5] |
| Best Calculated | -54339.177116 | N/A | Crystal - PBE (Tight) | [6, 6, 6] |