- Compound Formula
- MgO
- Name
- Test_MgO
- # Atoms
- 8
- Stoichiometry
- 1:1
- Unit Cell
- a
- 3.9549
- b
- 3.9549
- c
- 3.9549
- alpha
- 90.0
- beta
- 90.0
- gamma
- 90.0
- Space Group
- 225 (F m -3 m)
- Energy (eV)
- -7378.754336
- Energy Method
- Crystal - PBE (Light)
- k-points
- [9, 9, 9]
- Status
- Best Calculated
- ID
- 5f732f4355b80f74f80d05e4
- Data Modified
- 29/09/2020 12:59:44
- Metadata Modified
- 29/09/2020 13:00:16
More Actions
Related Bulk Structures
| Thumbnail | Status | Energy (eV) | Energy Method | k-points |
|---|---|---|---|---|
| Published | ||||
| Calculated | -7473.573127 | Crystal - PBE (Tight) | [4, 4, 4] | |
| Calculated | -7496.740572 | Crystal - B3LYP + Dispersion (Tight) | [4, 4, 4] | |
| Calculated | -7495.64745 | Crystal - B3LYP (Tight) | [4, 4, 4] | |
| Best Calculated | -7473.584122 | Crystal - PBE (Tight) | [5, 5, 5] | |
| Best Calculated | -7496.749285 | Crystal - B3LYP + Dispersion (Tight) | [5, 5, 5] | |
| Best Calculated | -7495.655698 | Crystal - B3LYP (Tight) | [5, 5, 5] |