Formula HTi4Br12
Reduced formula HTi4Br12
Stoichiometry AB4C12
Number of species 3
Number of atoms 17
Unique ID Ti4Br12H
Unit cell length [Å] 12.037
X Ti
Y Br
XY3 formula units 4
Adsorbate H
Workfunction [V] 5.438
Adsorption energy [eV] 0.876
Coverage 0.250
Energy [eV] -1391.668
Maximum force [eV/Å] 0.048
Maximum stress component [eV/Å3] 0.001
Total magnetic moment [μB] 0.005
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 20.470 0.000 -0.000 No
2 -0.000 20.399 -0.000 No
3 -0.000 -0.000 12.037 Yes
Lengths [Å] 20.470 20.399 12.037
Angles [°] 90.000 90.000 90.000
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