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CsSb5S8

Alexandria ALEX

Alex-ID: agm006115891 · Space group: Cm (#8)

Basic Information

Formula
CsSb5S8
Alex-ID
agm006115891
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
408.09
ų
Cell a
10.6432
Å
Cell b
10.6432
Å
Cell c
10.2423
Å
α angle
74.31
°
β angle
74.31
°
γ angle
21.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSb5S8
Cs
1.00 · 7.1%
Sb
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.7348
eV/atom
Corrected total energy
-64.7754
eV
Raw total energy
-59.4678
eV

Electronic Structure

Indirect band gap
0.6479
eV
Direct band gap
0.7704
eV
DOS at Fermi level
-0.2289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_145_spg8

Decomposition

Cs2Sb8S13 Sb2S3

Computed at

2023-08-14 15:03:11.301897

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: agm006115891).

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 agm006115891
data_agm006115891
_cell_length_a     10.64321
_cell_length_b     10.64321
_cell_length_c     10.24234
_cell_angle_alpha  74.31250
_cell_angle_beta   74.31250
_cell_angle_gamma  21.46066
_cell_volume       408.09408
_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 0.52192 0.52192 0.51474 1.00000
  Sb1 Sb 0.28315 0.28315 0.35198 1.00000
  Sb2 Sb 0.70178 0.70178 0.67430 1.00000
  Sb3 Sb 0.34425 0.34425 0.97018 1.00000
  Sb4 Sb 0.65991 0.65991 0.04142 1.00000
  Sb5 Sb 0.99922 0.99922 0.98943 1.00000
  S1 S 0.23427 0.23427 0.82564 1.00000
  S2 S 0.76396 0.76396 0.14327 1.00000
  S3 S 0.16563 0.16563 0.51428 1.00000
  S4 S 0.82284 0.82284 0.48445 1.00000
  S5 S 0.09330 0.09330 0.18404 1.00000
  S6 S 0.92469 0.92469 0.82486 1.00000
  S7 S 0.41357 0.41357 0.13818 1.00000
  S8 S 0.57150 0.57150 0.84324 1.00000
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