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Ga3I2Br

Alexandria ALEX

Alex-ID: agm033184830 · Space group: Immm (#71)

Basic Information

Formula
Ga3I2Br
Alex-ID
agm033184830
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
208.52
ų
Cell a
7.9966
Å
Cell b
7.9966
Å
Cell c
6.5627
Å
α angle
65.51
°
β angle
114.49
°
γ angle
146.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3I2Br
Ga
3.00 · 50.0%
I
2.00 · 33.3%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.3973
eV/atom
Corrected total energy
-16.2447
eV
Raw total energy
-16.2447
eV

Electronic Structure

Indirect band gap
1.4417
eV
Direct band gap
1.4514
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Ga2I3 Ga GaBr

Computed at

2025-04-13 15:59:04

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: agm033184830).

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 agm033184830
data_agm033184830
_cell_length_a     7.99655
_cell_length_b     7.99655
_cell_length_c     6.56267
_cell_angle_alpha  65.50793
_cell_angle_beta   114.49207
_cell_angle_gamma  146.54906
_cell_volume       208.52393
_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 0.84343 0.15657 0.84270 1.00000
  Ga2 Ga 0.15657 0.84343 0.15730 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  I1 I 0.82932 0.17068 0.32900 1.00000
  I2 I 0.17068 0.82932 0.67100 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
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