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Cs3(WS4)2

Alexandria ALEX

Alex-ID: agm005646698 · Space group: R-3m (#166)

Basic Information

Formula
Cs3(WS4)2
Alex-ID
agm005646698
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
457.08
ų
Cell a
7.2710
Å
Cell b
7.2710
Å
Cell c
10.8300
Å
α angle
70.39
°
β angle
70.39
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(WS4)2
Cs
3.00 · 23.1%
W
2.00 · 15.4%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-1.2409
eV/atom
Corrected total energy
-77.6264
eV
Raw total energy
-72.3187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
15.8605
Total magnetisation
0.7703
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

Cs2WS4 CsS10 WS2

Computed at

2023-06-16 11:48:29.520943

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: agm005646698).

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 agm005646698
data_agm005646698
_cell_length_a     7.27098
_cell_length_b     7.27098
_cell_length_c     10.83004
_cell_angle_alpha  70.38584
_cell_angle_beta   70.38584
_cell_angle_gamma  59.99993
_cell_volume       457.08065
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.20920 0.20920 0.37239 1.00000
  Cs3 Cs 0.79080 0.79080 0.62761 1.00000
  W1 W 0.41001 0.41001 0.76996 1.00000
  W2 W 0.58999 0.58999 0.23004 1.00000
  S1 S 0.33649 0.33649 0.99054 1.00000
  S2 S 0.66351 0.66351 0.00946 1.00000
  S3 S 0.27006 0.76479 0.69509 1.00000
  S4 S 0.76479 0.27006 0.69509 1.00000
  S5 S 0.27007 0.27007 0.69508 1.00000
  S6 S 0.23521 0.72994 0.30491 1.00000
  S7 S 0.72994 0.23521 0.30491 1.00000
  S8 S 0.72993 0.72993 0.30492 1.00000
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