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H2WCl6

Alexandria ALEX

Alex-ID: agm005759330 · Space group: C2/c (#15)

Basic Information

Formula
H2WCl6
Alex-ID
agm005759330
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
598.65
ų
Cell a
5.6514
Å
Cell b
10.9418
Å
Cell c
10.9418
Å
α angle
101.67
°
β angle
74.29
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2WCl6
H
4.00 · 22.2%
W
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-1.0141
eV/atom
Corrected total energy
-72.1650
eV
Raw total energy
-72.1649
eV

Electronic Structure

Indirect band gap
1.1229
eV
Direct band gap
1.1915
eV
DOS at Fermi level
-0.0380
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_1185_spg15

Decomposition

WCl4 HCl

Computed at

2023-07-12 19:57:32.357229

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759330).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005759330
data_agm005759330
_cell_length_a     5.65138
_cell_length_b     10.94182
_cell_length_c     10.94182
_cell_angle_alpha  101.66615
_cell_angle_beta   74.29148
_cell_angle_gamma  74.29149
_cell_volume       598.65435
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  H1 H 0.27545 0.37088 0.33541 1.00000
  H2 H 0.22455 0.66459 0.62912 1.00000
  H3 H 0.72455 0.62912 0.66459 1.00000
  H4 H 0.77545 0.33541 0.37088 1.00000
  W1 W 0.25000 0.81936 0.18064 1.00000
  W2 W 0.75000 0.18064 0.81936 1.00000
  Cl1 Cl 0.59355 0.28805 0.41936 1.00000
  Cl2 Cl 0.90645 0.58064 0.71195 1.00000
  Cl3 Cl 0.40645 0.71195 0.58064 1.00000
  Cl4 Cl 0.09355 0.41936 0.28805 1.00000
  Cl5 Cl 0.08374 0.14997 0.63502 1.00000
  Cl6 Cl 0.41626 0.36498 0.85003 1.00000
  Cl7 Cl 0.91626 0.85003 0.36498 1.00000
  Cl8 Cl 0.58374 0.63502 0.14997 1.00000
  Cl9 Cl 0.86939 0.20643 0.00049 1.00000
  Cl10 Cl 0.63061 0.99951 0.79357 1.00000
  Cl11 Cl 0.13061 0.79357 0.99951 1.00000
  Cl12 Cl 0.36939 0.00049 0.20643 1.00000
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