C

Compound Formula
C
Name
Diamond
# Atoms
12
Stoichiometry
Unit Cell
a
3.6099
b
3.6099
c
3.6099
alpha
90.0
beta
90.0
gamma
90.0
Space Group
227 (F d -3 m)
Energy (eV)
-2049.060952
Energy Method
Crystal - B3LYP + Dispersion (Light)
k-points
[7, 7, 7]
Status
Best Calculated
ID
5f578cce7754670b7df6dbd7
Data Modified
08/09/2020 14:01:57
Metadata Modified
08/09/2020 14:02:46

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Related Bulk Structures

Status
ThumbnailStatusEnergy (eV)Energy Methodk-points
Chemical structure of DiamondPublished
Chemical structure of DiamondCalculated-2048.977395Crystal - B3LYP + Dispersion (Light)[4, 4, 4]
Chemical structure of DiamondCalculated-2064.148989Crystal - PBE + Dispersion (Tight)[4, 4, 4]
Chemical structure of DiamondCalculated-2039.510729Crystal - PBE + Dispersion (Light)[4, 4, 4]
Chemical structure of DiamondCalculated-2048.389579Crystal - B3LYP (Light)[4, 4, 4]
Chemical structure of DiamondCalculated-2063.887112Crystal - PBE (Tight)[4, 4, 4]
Chemical structure of DiamondCalculated-2039.259943Crystal - PBE (Light)[4, 4, 4]
Chemical structure of DiamondCalculated-2049.043802Crystal - B3LYP + Dispersion (Light)[5, 5, 5]
Chemical structure of DiamondCalculated-2048.455329Crystal - B3LYP (Light)[5, 5, 5]
Chemical structure of DiamondCalculated-2064.251968Crystal - PBE + Dispersion (Tight)[5, 5, 5]
Chemical structure of DiamondCalculated-2039.583261Crystal - PBE + Dispersion (Light)[5, 5, 5]
Chemical structure of DiamondCalculated-2063.989554Crystal - PBE (Tight)[5, 5, 5]
Chemical structure of DiamondCalculated-2039.331141Crystal - PBE (Light)[5, 5, 5]
Chemical structure of DiamondCalculated-2049.057766Crystal - B3LYP + Dispersion (Light)[6, 6, 6]
Chemical structure of DiamondCalculated-2048.46915Crystal - B3LYP (Light)[6, 6, 6]
Chemical structure of DiamondCalculated-2064.277415Crystal - PBE + Dispersion (Tight)[6, 6, 6]
Chemical structure of DiamondCalculated-2039.598739Crystal - PBE + Dispersion (Light)[6, 6, 6]
Chemical structure of DiamondCalculated-2064.014912Crystal - PBE (Tight)[6, 6, 6]
Chemical structure of DiamondCalculated-2039.346727Crystal - PBE (Light)[6, 6, 6]
Chemical structure of DiamondCalculated-2039.350396Crystal - PBE (Light)[7, 7, 7]
Chemical structure of DiamondBest Calculated-2048.47231Crystal - B3LYP (Light)[7, 7, 7]
Chemical structure of DiamondBest Calculated-2064.284459Crystal - PBE + Dispersion (Tight)[7, 7, 7]
Chemical structure of DiamondBest Calculated-2039.602416Crystal - PBE + Dispersion (Light)[7, 7, 7]
Chemical structure of DiamondBest Calculated-2064.021997Crystal - PBE (Tight)[7, 7, 7]
Chemical structure of DiamondBest Calculated-2039.351321Crystal - PBE (Light)[8, 8, 8]