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Cs2H5S4

Alexandria ALEX

Alex-ID: agm006346239 · Space group: Cm (#8)

Basic Information

Formula
Cs2H5S4
Alex-ID
agm006346239
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
267.54
ų
Cell a
7.5487
Å
Cell b
7.5487
Å
Cell c
11.4391
Å
α angle
43.65
°
β angle
43.65
°
γ angle
40.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2H5S4
Cs
2.00 · 18.2%
H
5.00 · 45.5%
S
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-0.6809
eV/atom
Corrected total energy
-41.9114
eV
Raw total energy
-39.2575
eV

Electronic Structure

Indirect band gap
0.7773
eV
Direct band gap
0.9987
eV
DOS at Fermi level
-0.1063
Total magnetisation
0.9610
μB

Additional Information

Prototype ID

A2B4C5_306_spg12

Decomposition

CsH3S2 Cs2S5 CsHS

Computed at

2024-02-26 13:25:00

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: agm006346239).

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 agm006346239
data_agm006346239
_cell_length_a     7.54868
_cell_length_b     7.54868
_cell_length_c     11.43915
_cell_angle_alpha  43.64890
_cell_angle_beta   43.64890
_cell_angle_gamma  40.04910
_cell_volume       267.53551
_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 0.01736 0.01736 0.28056 1.00000
  Cs2 Cs 0.01277 0.01277 0.71190 1.00000
  H1 H 0.49808 0.89284 0.82359 1.00000
  H2 H 0.59213 0.99406 0.19991 1.00000
  H3 H 0.44786 0.44786 0.54627 1.00000
  H4 H 0.89284 0.49808 0.82359 1.00000
  H5 H 0.99406 0.59213 0.19991 1.00000
  S1 S 0.38256 0.38256 0.00998 1.00000
  S2 S 0.61367 0.61367 0.95708 1.00000
  S3 S 0.31433 0.31433 0.61922 1.00000
  S4 S 0.73443 0.73443 0.32801 1.00000
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