TiO2

Compound Formula
TiO2
Name
Rutile TiO2
# Atoms
6
Stoichiometry
Unit Cell
a
4.5843
b
4.5843
c
2.9442
alpha
90.0
beta
90.0
gamma
90.0
Space Group
136 (P 42/m n m)
Energy (eV)
-54339.177116
Energy Method
Crystal - PBE (Tight)
k-points
[6, 6, 6]
Status
Best Calculated
ID
5d7bd23a6164bd7ccd671948
Data Modified
13/09/2019 17:26:48
Metadata Modified
07/05/2020 16:39:58

More Actions

Download

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 TiO2Calculated-54339.175493Crystal - PBE (Tight)[5, 5, 5]