Navigation

HEAS Data Platform · Materials Science Database

Cs4B2S5

Alexandria ALEX

Alex-ID: agm005656978 · Space group: Cm (#8)

Basic Information

Formula
Cs4B2S5
Alex-ID
agm005656978
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
394.61
ų
Cell a
7.0270
Å
Cell b
7.0270
Å
Cell c
8.8927
Å
α angle
83.23
°
β angle
83.23
°
γ angle
65.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4B2S5
Cs
4.00 · 36.4%
B
2.00 · 18.2%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-1.2576
eV/atom
Corrected total energy
-51.2510
eV
Raw total energy
-47.9337
eV

Electronic Structure

Indirect band gap
1.8938
eV
Direct band gap
2.0499
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_679_spg8

Decomposition

CsBS2 Cs3BS3

Computed at

2023-06-24 06:30:56.182984

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: agm005656978).

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 agm005656978
data_agm005656978
_cell_length_a     7.02697
_cell_length_b     7.02697
_cell_length_c     8.89269
_cell_angle_alpha  83.23081
_cell_angle_beta   83.23080
_cell_angle_gamma  65.17578
_cell_volume       394.61387
_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 0.87529 0.87529 0.34113 1.00000
  Cs2 Cs 0.14084 0.14084 0.54922 1.00000
  Cs3 Cs 0.33253 0.33253 0.04905 1.00000
  Cs4 Cs 0.68149 0.68149 0.85480 1.00000
  B1 B 0.42833 0.42833 0.61235 1.00000
  B2 B 0.56595 0.56595 0.27820 1.00000
  S1 S 0.21300 0.63758 0.70470 1.00000
  S2 S 0.83668 0.41407 0.21830 1.00000
  S3 S 0.41407 0.83668 0.21830 1.00000
  S4 S 0.63758 0.21300 0.70470 1.00000
  S5 S 0.41728 0.41728 0.39800 1.00000
Get direct link