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Cu4W(SCl)4

Alexandria ALEX

Alex-ID: agm005269133 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cu4W(SCl)4
Alex-ID
agm005269133
Elements
4
Sites
26
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
613.52
ų
Cell a
10.1941
Å
Cell b
10.1941
Å
Cell c
5.9892
Å
α angle
83.17
°
β angle
83.17
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4W(SCl)4
Cu
8.00 · 30.8%
W
2.00 · 7.7%
S
8.00 · 30.8%
Cl
8.00 · 30.8%

Energy & Stability

Energy above hull
0.2959
eV/atom
Formation energy
-0.5757
eV/atom
Corrected total energy
-117.2035
eV
Raw total energy
-111.8958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
17.3276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D4_20_spg12

Decomposition

CuS2Cl Cu3Cl4 CuS WS2

Computed at

2023-05-11 05:01:10.305075

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: agm005269133).

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 agm005269133
data_agm005269133
_cell_length_a     10.19409
_cell_length_b     10.19409
_cell_length_c     5.98920
_cell_angle_alpha  83.16566
_cell_angle_beta   83.16566
_cell_angle_gamma  89.95428
_cell_volume       613.52489
_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
  Cu1 Cu 0.26328 0.00596 0.94286 1.00000
  Cu2 Cu 0.99404 0.73672 0.05714 1.00000
  Cu3 Cu 0.58887 0.41113 0.50000 1.00000
  Cu4 Cu 0.73672 0.99404 0.05714 1.00000
  Cu5 Cu 0.00596 0.26328 0.94286 1.00000
  Cu6 Cu 0.41113 0.58887 0.50000 1.00000
  Cu7 Cu 0.65771 0.65771 0.92865 1.00000
  Cu8 Cu 0.34229 0.34229 0.07135 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.00000 0.50000 1.00000
  S1 S 0.85999 0.85999 0.79712 1.00000
  S2 S 0.13966 0.13966 0.68522 1.00000
  S3 S 0.86034 0.86034 0.31478 1.00000
  S4 S 0.85305 0.14671 0.75292 1.00000
  S5 S 0.14001 0.14001 0.20288 1.00000
  S6 S 0.14695 0.85329 0.24708 1.00000
  S7 S 0.14671 0.85305 0.75292 1.00000
  S8 S 0.85329 0.14695 0.24708 1.00000
  Cl1 Cl 0.83906 0.57174 0.12327 1.00000
  Cl2 Cl 0.70800 0.47696 0.73058 1.00000
  Cl3 Cl 0.52304 0.29200 0.26942 1.00000
  Cl4 Cl 0.42826 0.16094 0.87673 1.00000
  Cl5 Cl 0.57174 0.83906 0.12327 1.00000
  Cl6 Cl 0.29200 0.52304 0.26942 1.00000
  Cl7 Cl 0.16094 0.42826 0.87673 1.00000
  Cl8 Cl 0.47696 0.70800 0.73058 1.00000
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