- Compound Formula
- FLi
- Name
- Lithium Fluoride
- # Atoms
- 8
- Stoichiometry
- 1:1
- Unit Cell
- a
- 3.729
- b
- 3.729
- c
- 3.729
- alpha
- 90.0
- beta
- 90.0
- gamma
- 90.0
- Space Group
- 225 (F m -3 m)
- Energy (eV)
- -2874.183712
- Energy Method
- Crystal - PBE + Dispersion (Light)
- k-points
- [3, 3, 3]
- Status
- Calculated
- ID
- 5dbc3a7893b5c5e6259127f8
- Data Modified
- 01/11/2019 14:14:30
- Metadata Modified
- 07/05/2020 16:39:58
More Actions
Related Bulk Structures
| Thumbnail | Status | Energy (eV) | Energy Method | k-points |
|---|---|---|---|---|
| Published | ||||
| Calculated | -2873.894666 | Crystal - PBE (Light) | [3, 3, 3] | |
| Calculated | -2914.093128 | Crystal - PBE (Tight) | [3, 3, 3] | |
| Best Calculated | -2887.648544 | Crystal - B3LYP (Light) | [3, 3, 3] | |
| Calculated | -2885.734151 | Crystal - B3LYP (Light) | [4, 4, 4] | |
| Calculated | -2874.229314 | Crystal - PBE + Dispersion (Light) | [4, 4, 4] | |
| Calculated | -2873.940268 | Crystal - PBE (Light) | [4, 4, 4] | |
| Calculated | -2914.112988 | Crystal - PBE (Tight) | [4, 4, 4] | |
| Best Calculated | -2925.978034 | Crystal - B3LYP (Tight) | [4, 4, 4] | |
| Calculated | -2885.456418 | Crystal - B3LYP (Light) | [5, 5, 5] | |
| Calculated | -2925.977932 | Crystal - B3LYP (Tight) | [5, 5, 5] | |
| Best Calculated | -2874.236406 | Crystal - PBE + Dispersion (Light) | [5, 5, 5] | |
| Best Calculated | -2873.94736 | Crystal - PBE (Light) | [5, 5, 5] | |
| Best Calculated | -2914.113749 | Crystal - PBE (Tight) | [5, 5, 5] | |
| Calculated | -2885.442923 | Crystal - B3LYP (Light) | [6, 6, 6] |