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CsSBr

Alexandria ALEX

Alex-ID: agm005692762 · Space group: P2_1/c (#14)

Basic Information

Formula
CsSBr
Alex-ID
agm005692762
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
592.42
ų
Cell a
5.1581
Å
Cell b
10.3348
Å
Cell c
11.1382
Å
α angle
93.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSBr
Cs
4.00 · 33.3%
S
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-1.2106
eV/atom
Corrected total energy
-41.1543
eV
Raw total energy
-38.5005
eV

Electronic Structure

Indirect band gap
0.7212
eV
Direct band gap
0.7262
eV
DOS at Fermi level
-0.3497
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC_10944_spg14

Decomposition

CsS6Br CsBr

Computed at

2023-06-19 13:35:05.033361

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: agm005692762).

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 agm005692762
data_agm005692762
_cell_length_a     5.15807
_cell_length_b     10.33483
_cell_length_c     11.13823
_cell_angle_alpha  93.84451
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00002
_cell_volume       592.41803
_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 0.74787 0.38718 0.66943 1.00000
  Cs2 Cs 0.24787 0.11282 0.33057 1.00000
  Cs3 Cs 0.25213 0.61282 0.33057 1.00000
  Cs4 Cs 0.75213 0.88718 0.66943 1.00000
  S1 S 0.40169 0.06199 0.95870 1.00000
  S2 S 0.90169 0.43801 0.04130 1.00000
  S3 S 0.59831 0.93801 0.04130 1.00000
  S4 S 0.09831 0.56199 0.95870 1.00000
  Br1 Br 0.74895 0.36263 0.34114 1.00000
  Br2 Br 0.24895 0.13737 0.65886 1.00000
  Br3 Br 0.25105 0.63737 0.65886 1.00000
  Br4 Br 0.75105 0.86263 0.34114 1.00000
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