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Cs2S6Br

Alexandria ALEX

Alex-ID: agm005668086 · Space group: P-1 (#2)

Basic Information

Formula
Cs2S6Br
Alex-ID
agm005668086
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
367.24
ų
Cell a
4.9485
Å
Cell b
12.5028
Å
Cell c
16.6708
Å
α angle
155.97
°
β angle
61.69
°
γ angle
118.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2S6Br
Cs
2.00 · 22.2%
S
6.00 · 66.7%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-1.0026
eV/atom
Corrected total energy
-37.1737
eV
Raw total energy
-33.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3220_spg2

Decomposition

CsS3 CsS10 CsBr

Computed at

2023-07-09 18:18:09.015496

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: agm005668086).

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 agm005668086
data_agm005668086
_cell_length_a     4.94848
_cell_length_b     12.50277
_cell_length_c     16.67082
_cell_angle_alpha  155.96599
_cell_angle_beta   61.69358
_cell_angle_gamma  118.39623
_cell_volume       367.23843
_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 0.23072 0.36802 0.63226 1.00000
  Cs2 Cs 0.76928 0.63198 0.36774 1.00000
  S1 S 0.19901 0.03109 0.83644 1.00000
  S2 S 0.79293 0.77683 0.69198 1.00000
  S3 S 0.37938 0.96834 0.88328 1.00000
  S4 S 0.80099 0.96891 0.16356 1.00000
  S5 S 0.62062 0.03166 0.11672 1.00000
  S6 S 0.20707 0.22317 0.30802 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
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