- Compound Formula
- MgO
- Name
- Magnesium Oxide
- # Atoms
- 8
- Stoichiometry
- 1:1
- Unit Cell
- a
- 4.2465
- b
- 4.2465
- c
- 4.2465
- alpha
- 90.0
- beta
- 90.0
- gamma
- 90.0
- Space Group
- 225 (F m -3 m)
- Energy (eV)
- -7495.581182
- Energy Method
- Crystal - B3LYP (Tight)
- k-points
- [3, 3, 3]
- Status
- Calculated
- ID
- 6926e4d48d1f07aa56d1cf69
- Data Modified
- 26/11/2025 11:38:38
- Metadata Modified
- 26/11/2025 11:38:41
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Related Bulk Structures
| Thumbnail | Status | Energy (eV) | Energy Calculation | Energy Method | k-points |
|---|
 | Published | | N/A | | |
 | Calculated | -7495.647444 | N/A | Crystal - B3LYP (Tight) | [4, 4, 4] |
 | Calculated | -7473.573127 | N/A | Crystal - PBE (Tight) | [4, 4, 4] |
 | Calculated | -7473.584122 | N/A | Crystal - PBE (Tight) | [5, 5, 5] |
 | Best Calculated | -7495.655697 | N/A | Crystal - B3LYP (Tight) | [5, 5, 5] |
 | Best Calculated | -7473.585915 | N/A | Crystal - PBE (Tight) | [6, 6, 6] |