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Cs4Sb2S5

Alexandria ALEX

Alex-ID: agm005657142 · Space group: Cm (#8)

Basic Information

Formula
Cs4Sb2S5
Alex-ID
agm005657142
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
462.31
ų
Cell a
7.1646
Å
Cell b
7.1646
Å
Cell c
9.8652
Å
α angle
78.11
°
β angle
78.11
°
γ angle
70.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Sb2S5
Cs
4.00 · 36.4%
Sb
2.00 · 18.2%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.1908
eV/atom
Corrected total energy
-45.4068
eV
Raw total energy
-42.0895
eV

Electronic Structure

Indirect band gap
2.3071
eV
Direct band gap
2.3512
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_670_spg8

Decomposition

CsSbS2 Cs3SbS3

Computed at

2023-06-22 15:54:58.018287

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: agm005657142).

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 agm005657142
data_agm005657142
_cell_length_a     7.16463
_cell_length_b     7.16463
_cell_length_c     9.86523
_cell_angle_alpha  78.11301
_cell_angle_beta   78.11300
_cell_angle_gamma  70.64798
_cell_volume       462.31314
_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 0.94481 0.94481 0.05407 1.00000
  Cs2 Cs 0.06241 0.06241 0.49173 1.00000
  Cs3 Cs 0.36252 0.36252 0.11538 1.00000
  Cs4 Cs 0.68950 0.68950 0.83128 1.00000
  Sb1 Sb 0.34231 0.34231 0.71910 1.00000
  Sb2 Sb 0.60908 0.60908 0.34452 1.00000
  S1 S 0.22087 0.67853 0.77427 1.00000
  S2 S 0.84609 0.39988 0.18400 1.00000
  S3 S 0.39988 0.84609 0.18400 1.00000
  S4 S 0.67853 0.22087 0.77427 1.00000
  S5 S 0.38706 0.38706 0.45612 1.00000
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