Formula O2Ti2Br6
Reduced formula OTiBr3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID Ti2Br6O2
Unit cell length [Å] 5.492
X Ti
Y Br
XY3 formula units 2
Adsorbate O
Workfunction [V] 6.579
Adsorption energy [eV] 0.164
Coverage 1.000
Energy [eV] -732.203
Maximum force [eV/Å] 0.104
Maximum stress component [eV/Å3] 0.001
Total magnetic moment [μB] -0.773
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 20.809 0.000 0.000 No
2 0.000 20.331 0.000 No
3 -0.000 0.000 5.492 Yes
Lengths [Å] 20.809 20.331 5.492
Angles [°] 90.000 90.000 90.000
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