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CsBiS2

Alexandria ALEX

Alex-ID: agm002236596 · Space group: C2/c (#15)

Basic Information

Formula
CsBiS2
Alex-ID
agm002236596
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
318.51
ų
Cell a
7.1359
Å
Cell b
7.1359
Å
Cell c
7.3003
Å
α angle
109.51
°
β angle
109.51
°
γ angle
97.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBiS2
Cs
2.00 · 25.0%
S
4.00 · 50.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.0798
eV/atom
Corrected total energy
-34.6233
eV
Raw total energy
-31.9695
eV

Electronic Structure

Indirect band gap
1.9957
eV
Direct band gap
2.1201
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_897_spg15

Decomposition

CsBiS2

Computed at

2018-12-07 21:15:37

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: agm002236596).

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 agm002236596
data_agm002236596
_cell_length_a     7.13588
_cell_length_b     7.13588
_cell_length_c     7.30026
_cell_angle_alpha  109.50971
_cell_angle_beta   109.50971
_cell_angle_gamma  97.09572
_cell_volume       318.50501
_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 0.85968 0.14032 0.75000 1.00000
  Cs2 Cs 0.14032 0.85968 0.25000 1.00000
  S1 S 0.22473 0.38677 0.29444 1.00000
  S2 S 0.61323 0.77527 0.20556 1.00000
  S3 S 0.38677 0.22473 0.79444 1.00000
  S4 S 0.77527 0.61323 0.70556 1.00000
  Bi1 Bi 0.56610 0.43390 0.25000 1.00000
  Bi2 Bi 0.43390 0.56610 0.75000 1.00000
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