MgO

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

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Related Bulk Structures

Status
ThumbnailStatusEnergy (eV)Energy Methodk-points
Chemical structure of Test_MgOPublished
Chemical structure of Test_MgOCalculated-7473.573127Crystal - PBE (Tight)[4, 4, 4]
Chemical structure of Test_MgOCalculated-7495.64745Crystal - B3LYP (Tight)[4, 4, 4]
Chemical structure of Test_MgOBest Calculated-7473.584122Crystal - PBE (Tight)[5, 5, 5]
Chemical structure of Test_MgOBest Calculated-7496.749285Crystal - B3LYP + Dispersion (Tight)[5, 5, 5]
Chemical structure of Test_MgOBest Calculated-7495.655698Crystal - B3LYP (Tight)[5, 5, 5]
Chemical structure of Test_MgOBest Calculated-7378.754336Crystal - PBE (Light)[9, 9, 9]