WSCl4
Alexandria ALEXAlex-ID: agm005238255 · Space group: P2_1/c (#14)
Basic Information
Formula
WSCl4
Alex-ID
agm005238255
Elements
3
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,675.76
ų
Cell a
13.8663
Å
Cell b
9.6746
Å
Cell c
13.4913
Å
α angle
67.80
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
WSCl4
W
8.00 · 16.7%
S
8.00 · 16.7%
Cl
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.3068
eV/atom
Corrected total energy
-239.4950
eV
Raw total energy
-234.1874
eV
Electronic Structure
Indirect band gap
1.9893
eV
Direct band gap
2.0003
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0005
μB
Additional Information
Prototype ID
ABC4_444_spg14
Decomposition
WSCl4
Computed at
2023-04-20 09:42:27.793755
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: agm005238255).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005238255
data_agm005238255
_cell_length_a 13.86633
_cell_length_b 9.67462
_cell_length_c 13.49132
_cell_angle_alpha 67.80402
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1675.76338
_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 0.91975 0.62742 0.65501 1.00000
W2 W 0.41975 0.37258 0.84499 1.00000
W3 W 0.35075 0.95836 0.40960 1.00000
W4 W 0.64925 0.04164 0.59040 1.00000
W5 W 0.08025 0.37258 0.34499 1.00000
W6 W 0.14925 0.95836 0.90960 1.00000
W7 W 0.58025 0.62742 0.15501 1.00000
W8 W 0.85075 0.04164 0.09040 1.00000
S1 S 0.54620 0.49678 0.78667 1.00000
S2 S 0.76960 0.01027 0.22842 1.00000
S3 S 0.04620 0.50322 0.71333 1.00000
S4 S 0.23040 0.98973 0.77158 1.00000
S5 S 0.45380 0.50322 0.21333 1.00000
S6 S 0.26960 0.98973 0.27158 1.00000
S7 S 0.73040 0.01027 0.72842 1.00000
S8 S 0.95380 0.49678 0.28667 1.00000
Cl1 Cl 0.03889 0.13420 0.36196 1.00000
Cl2 Cl 0.06430 0.28785 0.52856 1.00000
Cl3 Cl 0.56702 0.26010 0.55813 1.00000
Cl4 Cl 0.96111 0.86580 0.63804 1.00000
Cl5 Cl 0.93298 0.26010 0.05813 1.00000
Cl6 Cl 0.31284 0.54566 0.86017 1.00000
Cl7 Cl 0.43570 0.28785 0.02856 1.00000
Cl8 Cl 0.49463 0.08046 0.34304 1.00000
Cl9 Cl 0.56430 0.71215 0.97144 1.00000
Cl10 Cl 0.83725 0.61030 0.80722 1.00000
Cl11 Cl 0.74980 0.17384 0.95207 1.00000
Cl12 Cl 0.33725 0.38970 0.69278 1.00000
Cl13 Cl 0.18716 0.54566 0.36017 1.00000
Cl14 Cl 0.68658 0.83476 0.55071 1.00000
Cl15 Cl 0.66275 0.61030 0.30722 1.00000
Cl16 Cl 0.43298 0.73990 0.44187 1.00000
Cl17 Cl 0.25020 0.82616 0.04793 1.00000
Cl18 Cl 0.24980 0.82616 0.54793 1.00000
Cl19 Cl 0.81342 0.83476 0.05071 1.00000
Cl20 Cl 0.46111 0.13420 0.86196 1.00000
Cl21 Cl 0.06702 0.73990 0.94187 1.00000
Cl22 Cl 0.00537 0.08046 0.84304 1.00000
Cl23 Cl 0.68716 0.45434 0.13983 1.00000
Cl24 Cl 0.50537 0.91954 0.65696 1.00000
Cl25 Cl 0.53889 0.86580 0.13804 1.00000
Cl26 Cl 0.75020 0.17384 0.45207 1.00000
Cl27 Cl 0.18658 0.16524 0.94929 1.00000
Cl28 Cl 0.31342 0.16524 0.44929 1.00000
Cl29 Cl 0.16275 0.38970 0.19278 1.00000
Cl30 Cl 0.93570 0.71215 0.47144 1.00000
Cl31 Cl 0.99463 0.91954 0.15696 1.00000
Cl32 Cl 0.81284 0.45434 0.63983 1.00000
