CaO

Compound Formula
CaO
Name
CaO
# Atoms
8
Stoichiometry
Unit Cell
a
4.7555
b
4.7555
c
4.7555
alpha
90.0
beta
90.0
gamma
90.0
Space Group
225 (F m -3 m)
Energy (eV)
-20488.464466
Energy Method
Crystal - B3LYP + Dispersion (Tight)
k-points
[4, 4, 4]
Status
Best Calculated
ID
5f607fa8401fd9eb4c5aaf4a
Data Modified
15/09/2020 08:54:20
Metadata Modified
15/09/2020 08:55:02

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Surfaces
Status
ThumbnailCompound FormulaMiller Index# LayersStatusEnergy (eV)Energy Method# Grids# Atoms
Chemical structure of CaO_100_0_3CaO(100)0, 3Best Calculated-1104412.267785Crystal - PBE + Dispersion (Tight)0108
Chemical structure of CaO_100_0_3CaO(100)0, 3Best Calculated-1104412.265817Crystal - PBE + Dispersion (Tight)0108
Chemical structure of CaO_100_0_3CaO(100)0, 3Best Calculated-1106335.217368Crystal - B3LYP + Dispersion (Tight)0108

Related Bulk Structures
Status
ThumbnailStatusEnergy (eV)Energy Methodk-points
Chemical structure of CaOPublished
Chemical structure of CaOCalculated-20488.459395Crystal - B3LYP + Dispersion (Tight)[3, 3, 3]
Chemical structure of CaOCalculated-20452.804783Crystal - PBE + Dispersion (Tight)[3, 3, 3]
Chemical structure of CaOCalculated-20487.367327Crystal - B3LYP (Tight)[3, 3, 3]
Chemical structure of CaOCalculated-20452.257811Crystal - PBE (Tight)[3, 3, 3]
Chemical structure of CaOCalculated-20237.292259Crystal - PBE (Light)[3, 3, 3]
Chemical structure of CaOCalculated-20237.405085Crystal - PBE (Light)[4, 4, 4]
Chemical structure of CaOBest Calculated-20273.396325Crystal - B3LYP + Dispersion (Light)[4, 4, 4]
Chemical structure of CaOBest Calculated-20487.371073Crystal - B3LYP (Tight)[4, 4, 4]
Chemical structure of CaOBest Calculated-20452.260651Crystal - PBE (Tight)[4, 4, 4]
Chemical structure of CaOBest Calculated-20452.807335Crystal - PBE + Dispersion (Tight)[4, 4, 4]
Chemical structure of CaOCalculated-20273.385296Crystal - B3LYP + Dispersion (Light)[5, 5, 5]
Chemical structure of CaOCalculated-20237.421553Crystal - PBE (Light)[5, 5, 5]
Chemical structure of CaOCalculated-20273.387276Crystal - B3LYP + Dispersion (Light)[6, 6, 6]
Chemical structure of CaOBest Calculated-20237.424884Crystal - PBE (Light)[6, 6, 6]
Chemical structure of CaOCalculated-20272.329288Crystal - B3LYP (Light)[7, 7, 7]
Chemical structure of CaOCalculated-20237.960133Crystal - PBE + Dispersion (Light)[7, 7, 7]
Chemical structure of CaOBest Calculated-20272.329368Crystal - B3LYP (Light)[8, 8, 8]
Chemical structure of CaOBest Calculated-20237.960336Crystal - PBE + Dispersion (Light)[8, 8, 8]