Formula OZr2Br6
Reduced formula OZr2Br6
Stoichiometry AB2C6
Number of species 3
Number of atoms 9
Unique ID Zr2Br6O
Unit cell length [Å] 6.738
X Zr
Y Br
XY3 formula units 2
Adsorbate O
Workfunction [V] 5.539
Adsorption energy [eV] -1.798
Coverage 0.500
Energy [eV] -849.827
Maximum force [eV/Å] 0.010
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 20.499 -0.000 -0.000 No
2 0.000 20.784 -0.000 No
3 0.000 -0.000 6.738 Yes
Lengths [Å] 20.499 20.784 6.738
Angles [°] 90.000 90.000 90.000
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