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WSCl4

Alexandria ALEX

Alex-ID: agm005240684 · Space group: P-1 (#2)

Basic Information

Formula
WSCl4
Alex-ID
agm005240684
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
445.09
ų
Cell a
7.1204
Å
Cell b
8.7465
Å
Cell c
7.6605
Å
α angle
75.97
°
β angle
77.43
°
γ angle
77.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WSCl4
W
2.00 · 16.7%
S
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.3054
eV/atom
Corrected total energy
-59.8571
eV
Raw total energy
-58.5301
eV

Electronic Structure

Indirect band gap
1.9454
eV
Direct band gap
1.9870
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_366_spg2

Decomposition

WSCl4

Computed at

2022-12-12 11:56:19.515041

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: agm005240684).

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 agm005240684
data_agm005240684
_cell_length_a     7.12040
_cell_length_b     8.74653
_cell_length_c     7.66050
_cell_angle_alpha  75.96856
_cell_angle_beta   77.43259
_cell_angle_gamma  77.59115
_cell_volume       445.09132
_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
  W1 W 0.84654 0.76225 0.79874 1.00000
  W2 W 0.15346 0.23775 0.20126 1.00000
  S1 S 0.65433 0.98172 0.75722 1.00000
  S2 S 0.34567 0.01828 0.24278 1.00000
  Cl1 Cl 0.12739 0.82941 0.83756 1.00000
  Cl2 Cl 0.00674 0.73546 0.50950 1.00000
  Cl3 Cl 0.78751 0.66988 0.11124 1.00000
  Cl4 Cl 0.66930 0.57714 0.78119 1.00000
  Cl5 Cl 0.33070 0.42286 0.21881 1.00000
  Cl6 Cl 0.21249 0.33012 0.88876 1.00000
  Cl7 Cl 0.99326 0.26454 0.49050 1.00000
  Cl8 Cl 0.87261 0.17059 0.16244 1.00000
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