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Cs5B2S5

Alexandria ALEX

Alex-ID: agm003373897 · Space group: C2/m (#12)

Basic Information

Formula
Cs5B2S5
Alex-ID
agm003373897
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.92
ų
Cell a
3.7863
Å
Cell b
9.2883
Å
Cell c
14.6285
Å
α angle
122.32
°
β angle
90.00
°
γ angle
101.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5B2S5
Cs
5.00 · 41.7%
B
2.00 · 16.7%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.3979
eV/atom
Formation energy
-0.9057
eV/atom
Corrected total energy
-49.1431
eV
Raw total energy
-45.8258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
2.9205
Total magnetisation
0.4138
μB

Additional Information

Prototype ID

A2B5C5_40_spg12

Decomposition

Cs3BS3 B

Computed at

2022-02-08 16:09:44.564921

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: agm003373897).

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 agm003373897
data_agm003373897
_cell_length_a     3.78632
_cell_length_b     9.28828
_cell_length_c     14.62848
_cell_angle_alpha  122.32009
_cell_angle_beta   90.00000
_cell_angle_gamma  101.76058
_cell_volume       421.92257
_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 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.63692 0.27384 0.97230 1.00000
  Cs3 Cs 0.61699 0.23397 0.22484 1.00000
  Cs4 Cs 0.38301 0.76603 0.77516 1.00000
  Cs5 Cs 0.36308 0.72616 0.02770 1.00000
  B1 B 0.13694 0.27388 0.75069 1.00000
  B2 B 0.86306 0.72612 0.24931 1.00000
  S1 S 0.97168 0.94335 0.28127 1.00000
  S2 S 0.69458 0.38916 0.76637 1.00000
  S3 S 0.30542 0.61084 0.23363 1.00000
  S4 S 0.02832 0.05665 0.71873 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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