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Ga2Bi4Br3

Alexandria ALEX

Alex-ID: agm003340596 · Space group: C2/c (#15)

Basic Information

Formula
Ga2Bi4Br3
Alex-ID
agm003340596
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
605.39
ų
Cell a
6.8525
Å
Cell b
10.5767
Å
Cell c
10.5767
Å
α angle
72.06
°
β angle
63.20
°
γ angle
63.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Bi4Br3
Ga
4.00 · 22.2%
Bi
8.00 · 44.4%
Br
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
-0.2081
eV/atom
Corrected total energy
-56.9489
eV
Raw total energy
-56.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0553
eV
DOS at Fermi level
2.3644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_385_spg15

Decomposition

GaBr2 Bi GaBr

Computed at

2022-02-01 22:26:26.430582

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: agm003340596).

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 agm003340596
data_agm003340596
_cell_length_a     6.85249
_cell_length_b     10.57668
_cell_length_c     10.57668
_cell_angle_alpha  72.06260
_cell_angle_beta   63.19608
_cell_angle_gamma  63.19608
_cell_volume       605.39430
_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
  Ga1 Ga 0.27268 0.17049 0.40560 1.00000
  Ga2 Ga 0.22732 0.59440 0.82951 1.00000
  Ga3 Ga 0.72732 0.82951 0.59440 1.00000
  Ga4 Ga 0.77268 0.40560 0.17049 1.00000
  Bi1 Bi 0.61162 0.88146 0.35386 1.00000
  Bi2 Bi 0.88838 0.64614 0.11854 1.00000
  Bi3 Bi 0.38838 0.11854 0.64614 1.00000
  Bi4 Bi 0.11162 0.35386 0.88146 1.00000
  Bi5 Bi 0.82791 0.20955 0.41601 1.00000
  Bi6 Bi 0.67209 0.58399 0.79045 1.00000
  Bi7 Bi 0.17209 0.79045 0.58399 1.00000
  Bi8 Bi 0.32791 0.41601 0.20955 1.00000
  Br1 Br 0.99503 0.01079 0.22449 1.00000
  Br2 Br 0.50497 0.77551 0.98921 1.00000
  Br3 Br 0.00497 0.98921 0.77551 1.00000
  Br4 Br 0.49503 0.22449 0.01079 1.00000
  Br5 Br 0.25000 0.55890 0.44110 1.00000
  Br6 Br 0.75000 0.44110 0.55890 1.00000
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