MgO

Compound Formula
MgO
Name
MgO
# Atoms
8
Stoichiometry
Unit Cell
a
4.1981
b
4.1981
c
4.1981
alpha
90.0
beta
90.0
gamma
90.0
Space Group
225 (F m -3 m)
Energy (eV)
-7473.989019
Energy Method
Crystal - PBE + Dispersion (Tight)
k-points
[3, 3, 3]
Status
Calculated
ID
5dd2c7ae0b4dc50bb98eb84f
Data Modified
18/11/2019 16:33:52
Metadata Modified
07/05/2020 16:39:58

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Related Bulk Structures

Status
ThumbnailStatusEnergy (eV)Energy Methodk-points
Chemical structure of MgOPublished
Chemical structure of MgOCalculated-7399.88114Crystal - B3LYP (Light)[3, 3, 3]
Chemical structure of MgOCalculated-7400.964692Crystal - B3LYP + Dispersion (Light)[3, 3, 3]
Chemical structure of MgOCalculated-7474.072092Crystal - PBE + Dispersion (Tight)[4, 4, 4]
Chemical structure of MgOCalculated-7378.133658Crystal - PBE (Light)[4, 4, 4]
Chemical structure of MgOCalculated-7399.926223Crystal - B3LYP (Light)[4, 4, 4]
Chemical structure of MgOCalculated-7496.77267Crystal - B3LYP + Dispersion (Tight)[4, 4, 4]
Chemical structure of MgOCalculated-7401.009776Crystal - B3LYP + Dispersion (Light)[4, 4, 4]
Chemical structure of MgOCalculated-7474.083262Crystal - PBE + Dispersion (Tight)[5, 5, 5]
Chemical structure of MgOCalculated-7378.152705Crystal - PBE (Light)[5, 5, 5]
Chemical structure of MgOCalculated-7399.94064Crystal - B3LYP (Light)[5, 5, 5]
Chemical structure of MgOCalculated-7496.783056Crystal - B3LYP + Dispersion (Tight)[5, 5, 5]
Chemical structure of MgOCalculated-7401.024193Crystal - B3LYP + Dispersion (Light)[5, 5, 5]
Chemical structure of MgOBest Calculated-7474.085067Crystal - PBE + Dispersion (Tight)[6, 6, 6]
Chemical structure of MgOBest Calculated-7378.156533Crystal - PBE (Light)[6, 6, 6]
Chemical structure of MgOBest Calculated-7399.943251Crystal - B3LYP (Light)[6, 6, 6]
Chemical structure of MgOBest Calculated-7496.784228Crystal - B3LYP + Dispersion (Tight)[6, 6, 6]
Chemical structure of MgOBest Calculated-7401.026803Crystal - B3LYP + Dispersion (Light)[6, 6, 6]
Chemical structure of MgOCalculated-7473.586241Crystal - PBE (Tight)[7, 7, 7]
Chemical structure of MgOBest Calculated-7473.586308Crystal - PBE (Tight)[8, 8, 8]