Formula H2Zr2Br6
Reduced formula HZrBr3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID Zr2Br6H2
Unit cell length [Å] 6.551
X Zr
Y Br
XY3 formula units 2
Adsorbate H
Workfunction [V] 5.878
Adsorption energy [eV] 0.658
Coverage 1.000
Energy [eV] -835.613
Maximum force [eV/Å] 0.009
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 19.956 -0.000 -0.000 No
2 0.000 19.989 0.000 No
3 0.000 -0.000 6.551 Yes
Lengths [Å] 19.956 19.989 6.551
Angles [°] 90.000 90.000 90.000
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