Formula HZr2Br6
Reduced formula HZr2Br6
Stoichiometry AB2C6
Number of species 3
Number of atoms 9
Unique ID Zr2Br6H
Unit cell length [Å] 6.357
X Zr
Y Br
XY3 formula units 2
Adsorbate H
Workfunction [V] 5.534
Adsorption energy [eV] 0.473
Coverage 0.500
Energy [eV] -832.439
Maximum force [eV/Å] 0.008
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 20.048 -0.000 -0.000 No
2 -0.000 20.399 -0.000 No
3 -0.000 0.000 6.357 Yes
Lengths [Å] 20.048 20.399 6.357
Angles [°] 90.000 90.000 90.000
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