MgO

Compound Formula
MgO
Name
MgO
# Atoms
8
Stoichiometry
Unit Cell
a
4.1938
b
4.1938
c
4.1938
alpha
90.0
beta
90.0
gamma
90.0
Space Group
225 (F m -3 m)
Energy (eV)
-7474.085067
Energy Method
Crystal - PBE + Dispersion (Tight)
k-points
[6, 6, 6]
Status
Best Calculated
ID
5dd2c7ae0b4dc50bb98eb855
Data Modified
18/11/2019 16:38:03
Metadata Modified
07/05/2020 16:39:58

More Actions

Download

Surfaces

Status

No Items

Related Bulk Structures

Status
ThumbnailStatusEnergy (eV)Energy CalculationEnergy Methodk-points
Chemical structure of MgOPublishedN/A
Chemical structure of MgOCalculated-7473.989019N/ACrystal - PBE + Dispersion (Tight)[3, 3, 3]
Chemical structure of MgOCalculated-7399.88114N/ACrystal - B3LYP (Light)[3, 3, 3]
Chemical structure of MgOCalculated-7400.964692N/ACrystal - B3LYP + Dispersion (Light)[3, 3, 3]
Chemical structure of MgOCalculated-7474.072092N/ACrystal - PBE + Dispersion (Tight)[4, 4, 4]
Chemical structure of MgOCalculated-7378.133658N/ACrystal - PBE (Light)[4, 4, 4]
Chemical structure of MgOCalculated-7399.926223N/ACrystal - B3LYP (Light)[4, 4, 4]
Chemical structure of MgOCalculated-7496.77267N/ACrystal - B3LYP + Dispersion (Tight)[4, 4, 4]
Chemical structure of MgOCalculated-7401.009776N/ACrystal - B3LYP + Dispersion (Light)[4, 4, 4]
Chemical structure of MgOCalculated-7474.083262N/ACrystal - PBE + Dispersion (Tight)[5, 5, 5]
Chemical structure of MgOCalculated-7378.152705N/ACrystal - PBE (Light)[5, 5, 5]
Chemical structure of MgOCalculated-7399.94064N/ACrystal - B3LYP (Light)[5, 5, 5]
Chemical structure of MgOCalculated-7496.783056N/ACrystal - B3LYP + Dispersion (Tight)[5, 5, 5]
Chemical structure of MgOCalculated-7401.024193N/ACrystal - B3LYP + Dispersion (Light)[5, 5, 5]
Chemical structure of MgOBest Calculated-7378.156533N/ACrystal - PBE (Light)[6, 6, 6]
Chemical structure of MgOBest Calculated-7399.943251N/ACrystal - B3LYP (Light)[6, 6, 6]
Chemical structure of MgOBest Calculated-7496.784228N/ACrystal - B3LYP + Dispersion (Tight)[6, 6, 6]
Chemical structure of MgOBest Calculated-7401.026803N/ACrystal - B3LYP + Dispersion (Light)[6, 6, 6]
Chemical structure of MgOCalculated-7473.586241N/ACrystal - PBE (Tight)[7, 7, 7]
Chemical structure of MgOBest Calculated-7473.586308N/ACrystal - PBE (Tight)[8, 8, 8]