Navigation

HEAS Data Platform · Materials Science Database

Cs8SBr6

Alexandria ALEX

Alex-ID: agm046665366 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs8SBr6
Alex-ID
agm046665366
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
815.04
ų
Cell a
10.4849
Å
Cell b
10.4849
Å
Cell c
10.4849
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8SBr6
Cs
8.00 · 53.3%
S
1.00 · 6.7%
Br
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.6645
eV/atom
Corrected total energy
-45.9836
eV
Raw total energy
-45.3201
eV

Electronic Structure

Indirect band gap
1.9162
eV
Direct band gap
1.9252
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2050
μB

Additional Information

Prototype ID

AB6C8_159_spg148

Decomposition

Cs2S CsBr

Computed at

2024-11-09 04:11:23.728990

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: agm046665366).

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 agm046665366
data_agm046665366
_cell_length_a     10.48493
_cell_length_b     10.48493
_cell_length_c     10.48493
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       815.04391
_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 0.25000 0.25000 1.00000
  Cs2 Cs 0.75000 0.75000 0.75000 1.00000
  Cs3 Cs 0.27487 0.27487 0.72513 1.00000
  Cs4 Cs 0.72513 0.72513 0.27487 1.00000
  Cs5 Cs 0.72513 0.27487 0.27487 1.00000
  Cs6 Cs 0.27487 0.72513 0.72513 1.00000
  Cs7 Cs 0.72513 0.27487 0.72513 1.00000
  Cs8 Cs 0.27487 0.72513 0.27487 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
  Br2 Br 0.50000 0.00000 0.00000 1.00000
  Br3 Br 0.50000 0.00000 0.50000 1.00000
  Br4 Br 0.50000 0.50000 0.00000 1.00000
  Br5 Br 0.00000 0.50000 0.50000 1.00000
  Br6 Br 0.00000 0.50000 0.00000 1.00000
Get direct link