MgO

Compound Formula
MgO
Name
Test_MgO
# Atoms
8
Stoichiometry
1:1
Unit Cell
a
4.2319
b
4.2319
c
4.2319
alpha
90.0
beta
90.0
gamma
90.0
Space Group
225 (F m -3 m)
Energy (eV)
-7473.573127
Energy Method
Crystal - PBE (Tight)
k-points
[4, 4, 4]
Status
Calculated
ID
5f59ef44b95997191055033b
Data Modified
10/09/2020 09:20:00
Metadata Modified
10/09/2020 09:20:03

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Surfaces
Status
ThumbnailCompound FormulaMiller Index# LayersStatusEnergy (eV)Energy Method# GridsGrid Values# Atoms
Chemical structure of Test_MgO_100_0_5MgO(100)0, 5Published-100.0Vasp Calculations Cu cluster0111
Chemical structure of Test_MgO_100_0_3MgO(100)0, 3Best Calculated-403550.564415Crystal - PBE (Tight)0108

Related Bulk Structures
Status
ThumbnailStatusEnergy (eV)Energy Methodk-points
Chemical structure of Test_MgOPublished
Chemical structure of Test_MgOCalculated-7496.740572Crystal - B3LYP + Dispersion (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]