- Compound Formula
- MgO
- Name
- Magnesium Oxide
- # Atoms
- 8
- Stoichiometry
- 1:1
- Unit Cell
- a
- 4.2319
- b
- 4.2319
- c
- 4.2319
- alpha
- 90.0
- beta
- 90.0
- gamma
- 90.0
- Space Group
- 225 (F m -3 m)
- Energy (eV)
- -7473.573127
- Energy Method
- Crystal - PBE (Tight)
- k-points
- [4, 4, 4]
- Status
- Calculated
- ID
- 5fbe757955b80f74f80d0cb1
- Data Modified
- 25/11/2020 15:19:17
- Metadata Modified
- 25/11/2020 15:19:21
More Actions
Surfaces
| Thumbnail | Compound Formula | Miller Index | # Layers | Status | Energy (eV) | Energy Method | # Grids | Grid Values | # Atoms |
|---|
 | MgO | (100) | 0, 3 | Best Calculated | -403550.580779 | Crystal - PBE (Tight) | 0 | | 108 |
Related Bulk Structures
| Thumbnail | Status | Energy (eV) | Energy Method | k-points |
|---|
 | Published | | | |
 | Calculated | -7473.584122 | Crystal - PBE (Tight) | [5, 5, 5] |
 | Best Calculated | -7473.585915 | Crystal - PBE (Tight) | [6, 6, 6] |