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Cs3BS3

Alexandria ALEX

Alex-ID: agm003542902 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Cs3BS3
Alex-ID
agm003542902
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
550.05
ų
Cell a
7.0082
Å
Cell b
9.5163
Å
Cell c
9.5233
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3BS3
Cs
6.00 · 42.9%
B
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-1.2989
eV/atom
Corrected total energy
-61.4422
eV
Raw total energy
-57.4615
eV

Electronic Structure

Indirect band gap
1.9494
eV
Direct band gap
1.9494
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_183_spg194

Decomposition

Cs3BS3

Computed at

2022-04-25 20:47:50.261966

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: agm003542902).

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 agm003542902
data_agm003542902
_cell_length_a     7.00821
_cell_length_b     9.51629
_cell_length_c     9.52334
_cell_angle_alpha  119.99753
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.05487
_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 0.25000 0.61797 0.72204 1.00000
  Cs2 Cs 0.25000 0.10434 0.38229 1.00000
  Cs3 Cs 0.25000 0.27782 0.89608 1.00000
  Cs4 Cs 0.75000 0.38203 0.27796 1.00000
  Cs5 Cs 0.75000 0.89566 0.61771 1.00000
  Cs6 Cs 0.75000 0.72218 0.10392 1.00000
  B1 B 0.75000 0.33339 0.66673 1.00000
  B2 B 0.25000 0.66661 0.33327 1.00000
  S1 S 0.75000 0.53929 0.69234 1.00000
  S2 S 0.75000 0.15316 0.46099 1.00000
  S3 S 0.75000 0.30767 0.84683 1.00000
  S4 S 0.25000 0.46071 0.30766 1.00000
  S5 S 0.25000 0.84684 0.53901 1.00000
  S6 S 0.25000 0.69233 0.15317 1.00000
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