TiO2

Compound Formula
TiO2
Name
Rutile TiO2
# Atoms
6
Stoichiometry
Unit Cell
a
4.5838
b
4.5838
c
2.9449
alpha
90.0
beta
90.0
gamma
90.0
Space Group
136 (P 42/m n m)
Energy (eV)
-54339.175493
Energy Method
Crystal - PBE (Tight)
k-points
[5, 5, 5]
Status
Calculated
ID
5d7bd23a6164bd7ccd671946
Data Modified
13/09/2019 17:26:48
Metadata Modified
07/05/2020 16:39:58

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Related Bulk Structures
Status
ThumbnailStatusEnergy (eV)Energy Methodk-points
Chemical structure of Rutile TiO2Published
Chemical structure of Rutile TiO2Calculated-54339.112622Crystal - PBE (Tight)[3, 3, 3]
Chemical structure of Rutile TiO2Calculated-54339.163014Crystal - PBE (Tight)[4, 4, 4]
Chemical structure of Rutile TiO2Best Calculated-54339.177116Crystal - PBE (Tight)[6, 6, 6]