TiO2

Compound Formula
TiO2
Name
Rutile TiO2
# Atoms
6
Stoichiometry
Unit Cell
a
4.593
b
4.593
c
2.959
alpha
90.0
beta
90.0
gamma
90.0
Space Group
136 (P 42/m n m)
Energy (eV)
Energy Method
k-points
Status
Published
ID
5d7bd1426164bd7ccd671908
Data Modified
19/08/2020 10:11:53
Metadata Modified
19/08/2020 10:11:57

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Related Bulk Structures
Status
ThumbnailStatusEnergy (eV)Energy Methodk-points
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 TiO2Calculated-54339.175493Crystal - PBE (Tight)[5, 5, 5]
Chemical structure of Rutile TiO2Best Calculated-54339.177116Crystal - PBE (Tight)[6, 6, 6]