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Cs2KWS4

Alexandria ALEX

Alex-ID: agm004766697 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2KWS4
Alex-ID
agm004766697
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
662.69
ų
Cell a
7.1657
Å
Cell b
7.8549
Å
Cell c
13.7068
Å
α angle
83.15
°
β angle
74.85
°
γ angle
62.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KWS4
Cs
4.00 · 25.0%
K
2.00 · 12.5%
W
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-1.1949
eV/atom
Corrected total energy
-83.6743
eV
Raw total energy
-78.3666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0699
eV
DOS at Fermi level
8.8618
Total magnetisation
2.0571
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

CsKS Cs2WS4 K2S W

Computed at

2023-01-30 20:19:51.797367

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: agm004766697).

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 agm004766697
data_agm004766697
_cell_length_a     7.16571
_cell_length_b     7.85487
_cell_length_c     13.70676
_cell_angle_alpha  83.15234
_cell_angle_beta   74.84724
_cell_angle_gamma  62.86221
_cell_volume       662.69301
_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 0.18593 1.00000 0.62813 1.00000
  Cs2 Cs 0.81407 0.00000 0.37187 1.00000
  Cs3 Cs 0.56407 0.50000 0.87187 1.00000
  Cs4 Cs 0.93593 0.50000 0.12813 1.00000
  K1 K 0.75000 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  W1 W 0.25000 0.50000 0.50000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  S1 S 0.37498 0.80540 0.09900 1.00000
  S2 S 0.27939 0.19460 0.90100 1.00000
  S3 S 0.81962 0.80540 0.90100 1.00000
  S4 S 0.52601 0.19460 0.09900 1.00000
  S5 S 0.37502 0.69460 0.40100 1.00000
  S6 S 0.47061 0.30540 0.59900 1.00000
  S7 S 0.93038 0.69460 0.59900 1.00000
  S8 S 0.22399 0.30540 0.40100 1.00000
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