C

Compound Formula
C
Name
Diamond
# Atoms
12
Stoichiometry
Unit Cell
a
3.6122
b
3.6122
c
3.6122
alpha
90.0
beta
90.0
gamma
90.0
Space Group
227 (F d -3 m)
Energy (eV)
-2048.977395
Energy Method
Crystal - B3LYP + Dispersion (Light)
k-points
[4, 4, 4]
Status
Calculated
ID
5f578cce7754670b7df6dbcb
Data Modified
08/09/2020 13:55:22
Metadata Modified
08/09/2020 13:55:24

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Related Bulk Structures

Status
ThumbnailStatusEnergy (eV)Energy CalculationEnergy Methodk-points
Chemical structure of DiamondPublishedN/A
Chemical structure of DiamondCalculated-2064.148989N/ACrystal - PBE + Dispersion (Tight)[4, 4, 4]
Chemical structure of DiamondCalculated-2039.510729N/ACrystal - PBE + Dispersion (Light)[4, 4, 4]
Chemical structure of DiamondCalculated-2048.389579N/ACrystal - B3LYP (Light)[4, 4, 4]
Chemical structure of DiamondCalculated-2063.887112N/ACrystal - PBE (Tight)[4, 4, 4]
Chemical structure of DiamondCalculated-2039.259943N/ACrystal - PBE (Light)[4, 4, 4]
Chemical structure of DiamondCalculated-2049.043802N/ACrystal - B3LYP + Dispersion (Light)[5, 5, 5]
Chemical structure of DiamondCalculated-2048.455329N/ACrystal - B3LYP (Light)[5, 5, 5]
Chemical structure of DiamondCalculated-2064.251968N/ACrystal - PBE + Dispersion (Tight)[5, 5, 5]
Chemical structure of DiamondCalculated-2039.583261N/ACrystal - PBE + Dispersion (Light)[5, 5, 5]
Chemical structure of DiamondCalculated-2063.989554N/ACrystal - PBE (Tight)[5, 5, 5]
Chemical structure of DiamondCalculated-2039.331141N/ACrystal - PBE (Light)[5, 5, 5]
Chemical structure of DiamondCalculated-2049.057766N/ACrystal - B3LYP + Dispersion (Light)[6, 6, 6]
Chemical structure of DiamondCalculated-2048.46915N/ACrystal - B3LYP (Light)[6, 6, 6]
Chemical structure of DiamondCalculated-2064.277415N/ACrystal - PBE + Dispersion (Tight)[6, 6, 6]
Chemical structure of DiamondCalculated-2039.598739N/ACrystal - PBE + Dispersion (Light)[6, 6, 6]
Chemical structure of DiamondCalculated-2064.014912N/ACrystal - PBE (Tight)[6, 6, 6]
Chemical structure of DiamondCalculated-2039.346727N/ACrystal - PBE (Light)[6, 6, 6]
Chemical structure of DiamondCalculated-2039.350396N/ACrystal - PBE (Light)[7, 7, 7]
Chemical structure of DiamondBest Calculated-2049.060952N/ACrystal - B3LYP + Dispersion (Light)[7, 7, 7]
Chemical structure of DiamondBest Calculated-2048.47231N/ACrystal - B3LYP (Light)[7, 7, 7]
Chemical structure of DiamondBest Calculated-2064.284459N/ACrystal - PBE + Dispersion (Tight)[7, 7, 7]
Chemical structure of DiamondBest Calculated-2039.602416N/ACrystal - PBE + Dispersion (Light)[7, 7, 7]
Chemical structure of DiamondBest Calculated-2064.021997N/ACrystal - PBE (Tight)[7, 7, 7]
Chemical structure of DiamondBest Calculated-2039.351321N/ACrystal - PBE (Light)[8, 8, 8]