FLi

Compound Formula
FLi
Name
Lithium Fluoride
# Atoms
8
Stoichiometry
1:1
Unit Cell
a
3.5155
b
3.5155
c
3.5155
alpha
90.0
beta
90.0
gamma
90.0
Space Group
225 (F m -3 m)
Energy (eV)
-2887.648544
Energy Method
Crystal - B3LYP (Light)
k-points
[3, 3, 3]
Status
Best Calculated
ID
5dbc2497f903cbb5fe2edf16
Data Modified
01/11/2019 12:53:10
Metadata Modified
07/05/2020 16:39:58

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Related Bulk Structures

Status
ThumbnailStatusEnergy (eV)Energy Methodk-points
Chemical structure of Lithium FluoridePublished
Chemical structure of Lithium FluorideCalculated-2874.183712Crystal - PBE + Dispersion (Light)[3, 3, 3]
Chemical structure of Lithium FluorideCalculated-2873.894666Crystal - PBE (Light)[3, 3, 3]
Chemical structure of Lithium FluorideCalculated-2914.093128Crystal - PBE (Tight)[3, 3, 3]
Chemical structure of Lithium FluorideCalculated-2885.734151Crystal - B3LYP (Light)[4, 4, 4]
Chemical structure of Lithium FluorideCalculated-2874.229314Crystal - PBE + Dispersion (Light)[4, 4, 4]
Chemical structure of Lithium FluorideCalculated-2873.940268Crystal - PBE (Light)[4, 4, 4]
Chemical structure of Lithium FluorideCalculated-2914.112988Crystal - PBE (Tight)[4, 4, 4]
Chemical structure of Lithium FluorideBest Calculated-2925.978034Crystal - B3LYP (Tight)[4, 4, 4]
Chemical structure of Lithium FluorideCalculated-2885.456418Crystal - B3LYP (Light)[5, 5, 5]
Chemical structure of Lithium FluorideCalculated-2925.977932Crystal - B3LYP (Tight)[5, 5, 5]
Chemical structure of Lithium FluorideBest Calculated-2874.236406Crystal - PBE + Dispersion (Light)[5, 5, 5]
Chemical structure of Lithium FluorideBest Calculated-2873.94736Crystal - PBE (Light)[5, 5, 5]
Chemical structure of Lithium FluorideBest Calculated-2914.113749Crystal - PBE (Tight)[5, 5, 5]
Chemical structure of Lithium FluorideCalculated-2885.442923Crystal - B3LYP (Light)[6, 6, 6]