Navigation

HEAS Data Platform · Materials Science Database

CsGaBr4

Alexandria ALEX

Alex-ID: agm005753897 · Space group: Pmn2_1 (#31)

Basic Information

Formula
CsGaBr4
Alex-ID
agm005753897
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
542.77
ų
Cell a
6.7877
Å
Cell b
7.4617
Å
Cell c
10.7166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGaBr4
Cs
2.00 · 16.7%
Ga
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.2313
eV/atom
Corrected total energy
-35.9302
eV
Raw total energy
-35.9302
eV

Electronic Structure

Indirect band gap
3.6553
eV
Direct band gap
3.8232
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1261_spg31

Decomposition

CsGaBr4

Computed at

2023-07-28 09:19:27.626838

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: agm005753897).

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 agm005753897
data_agm005753897
_cell_length_a     6.78769
_cell_length_b     7.46173
_cell_length_c     10.71655
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       542.77043
_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 0.28339 0.00162 0.00000 1.00000
  Cs2 Cs 0.71661 0.50162 0.50000 1.00000
  Ga1 Ga 0.68640 0.52288 1.00000 1.00000
  Ga2 Ga 0.31360 0.02288 0.50000 1.00000
  Br1 Br 0.33612 0.51454 1.00000 1.00000
  Br2 Br 0.78898 0.22011 0.00000 1.00000
  Br3 Br 0.79719 0.68446 0.17628 1.00000
  Br4 Br 0.20281 0.18446 0.32372 1.00000
  Br5 Br 0.21102 0.72011 0.50000 1.00000
  Br6 Br 0.66388 0.01454 0.50000 1.00000
  Br7 Br 0.20281 0.18446 0.67628 1.00000
  Br8 Br 0.79719 0.68446 0.82372 1.00000
Get direct link