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CsGa3Br8

Alexandria ALEX

Alex-ID: agm005995231 · Space group: C2/m (#12)

Basic Information

Formula
CsGa3Br8
Alex-ID
agm005995231
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
507.70
ų
Cell a
7.0255
Å
Cell b
7.0255
Å
Cell c
11.1647
Å
α angle
95.88
°
β angle
95.88
°
γ angle
68.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGa3Br8
Cs
1.00 · 8.3%
Ga
3.00 · 25.0%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.9830
eV/atom
Corrected total energy
-35.1239
eV
Raw total energy
-35.1239
eV

Electronic Structure

Indirect band gap
2.8291
eV
Direct band gap
2.9301
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_78_spg12

Decomposition

GaBr2 CsGaBr4

Computed at

2023-09-08 02:31:47.014289

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: agm005995231).

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 agm005995231
data_agm005995231
_cell_length_a     7.02554
_cell_length_b     7.02554
_cell_length_c     11.16474
_cell_angle_alpha  95.87604
_cell_angle_beta   95.87604
_cell_angle_gamma  68.19028
_cell_volume       507.70331
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.59615 0.59615 0.27458 1.00000
  Ga2 Ga 0.40385 0.40385 0.72542 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.28375 0.76893 0.72428 1.00000
  Br2 Br 0.67912 0.67912 0.09191 1.00000
  Br3 Br 0.76893 0.28375 0.72428 1.00000
  Br4 Br 0.27160 0.27160 0.54846 1.00000
  Br5 Br 0.23107 0.71625 0.27572 1.00000
  Br6 Br 0.72840 0.72840 0.45154 1.00000
  Br7 Br 0.71625 0.23107 0.27572 1.00000
  Br8 Br 0.32088 0.32088 0.90809 1.00000
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