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Cs3(BiS2)2

Alexandria ALEX

Alex-ID: agm005649671 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(BiS2)2
Alex-ID
agm005649671
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
769.28
ų
Cell a
8.9093
Å
Cell b
9.7732
Å
Cell c
10.1831
Å
α angle
118.68
°
β angle
97.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(BiS2)2
Cs
6.00 · 33.3%
Bi
4.00 · 22.2%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-1.0410
eV/atom
Corrected total energy
-72.4198
eV
Raw total energy
-67.1121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

CsBiS2 Cs3BiS3 Bi

Computed at

2023-06-29 02:37:57.533394

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: agm005649671).

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 agm005649671
data_agm005649671
_cell_length_a     8.90927
_cell_length_b     9.77320
_cell_length_c     10.18309
_cell_angle_alpha  118.67717
_cell_angle_beta   97.48366
_cell_angle_gamma  90.00000
_cell_volume       769.28234
_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 0.05520 0.76479 0.77078 1.00000
  Cs2 Cs 0.44480 0.99400 0.22922 1.00000
  Cs3 Cs 0.94480 0.23521 0.22922 1.00000
  Cs4 Cs 0.55520 0.00600 0.77078 1.00000
  Cs5 Cs 0.75000 0.53198 0.00000 1.00000
  Cs6 Cs 0.25000 0.46802 1.00000 1.00000
  Bi1 Bi 0.59264 0.55123 0.39591 1.00000
  Bi2 Bi 0.90736 0.15532 0.60409 1.00000
  Bi3 Bi 0.40736 0.44877 0.60409 1.00000
  Bi4 Bi 0.09264 0.84468 0.39591 1.00000
  S1 S 0.45798 0.69843 0.85260 1.00000
  S2 S 0.04202 0.84583 0.14740 1.00000
  S3 S 0.54202 0.30157 0.14740 1.00000
  S4 S 0.95798 0.15417 0.85260 1.00000
  S5 S 0.90521 0.63576 0.37679 1.00000
  S6 S 0.59479 0.25897 0.62321 1.00000
  S7 S 0.09479 0.36424 0.62321 1.00000
  S8 S 0.40521 0.74103 0.37679 1.00000
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