Formula OTi2Br6
Reduced formula OTi2Br6
Stoichiometry AB2C6
Number of species 3
Number of atoms 9
Unique ID Ti2Br6O
Unit cell length [Å] 6.029
X Ti
Y Br
XY3 formula units 2
Adsorbate O
Workfunction [V] 6.213
Adsorption energy [eV] -0.592
Coverage 0.500
Energy [eV] -713.989
Maximum force [eV/Å] 0.009
Total magnetic moment [μB] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 20.470 0.000 0.000 No
2 0.000 20.399 0.000 No
3 0.000 0.000 6.029 Yes
Lengths [Å] 20.470 20.399 6.029
Angles [°] 90.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License