- Compound Formula
- MgO
- Name
- Test_MgO
- # Atoms
- 8
- Stoichiometry
- 1:1
- Unit Cell
- a
- 4.1628
- b
- 4.1628
- c
- 4.1628
- alpha
- 90.0
- beta
- 90.0
- gamma
- 90.0
- Space Group
- 225 (F m -3 m)
- Energy (eV)
- -7496.740572
- Energy Method
- Crystal - B3LYP + Dispersion (Tight)
- k-points
- [4, 4, 4]
- Status
- Calculated
- ID
- 5f58a185401fd9eb4c5aaf0c
- Data Modified
- 09/09/2020 09:37:01
- Metadata Modified
- 09/09/2020 09:37:04
More Actions
Related Bulk Structures
| Thumbnail | Status | Energy (eV) | Energy Calculation | Energy Method | k-points |
|---|---|---|---|---|---|
| Published | N/A | ||||
| Calculated | -7473.573127 | N/A | Crystal - PBE (Tight) | [4, 4, 4] | |
| Calculated | -7495.64745 | N/A | Crystal - B3LYP (Tight) | [4, 4, 4] | |
| Best Calculated | -7473.584122 | N/A | Crystal - PBE (Tight) | [5, 5, 5] | |
| Best Calculated | -7496.749285 | N/A | Crystal - B3LYP + Dispersion (Tight) | [5, 5, 5] | |
| Best Calculated | -7495.655698 | N/A | Crystal - B3LYP (Tight) | [5, 5, 5] | |
| Best Calculated | -7378.754336 | N/A | Crystal - PBE (Light) | [9, 9, 9] |