Formula OTi2Cl6
Reduced formula OTi2Cl6
Stoichiometry AB2C6
Number of species 3
Number of atoms 9
Unique ID Ti2Cl6O
Unit cell length [Å] 6.983
X Ti
Y Cl
XY3 formula units 2
Adsorbate O
Workfunction [V] 7.202
Adsorption energy [eV] 0.225
Coverage 0.500
Energy [eV] -354.457
Maximum force [eV/Å] 0.013
Maximum stress component [eV/Å3] 0.001
Total magnetic moment [μB] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 19.496 0.000 0.000 No
2 0.000 19.893 0.000 No
3 0.000 0.000 6.983 Yes
Lengths [Å] 19.496 19.893 6.983
Angles [°] 90.000 90.000 90.000
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