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GaIBr

Alexandria ALEX

Alex-ID: agm002065833 · Space group: Cm (#8)

Basic Information

Formula
GaIBr
Alex-ID
agm002065833
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
261.16
ų
Cell a
4.1243
Å
Cell b
7.7911
Å
Cell c
8.7575
Å
α angle
74.64
°
β angle
89.77
°
γ angle
74.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaIBr
Ga
2.00 · 33.3%
I
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.5203
eV/atom
Corrected total energy
-15.6267
eV
Raw total energy
-15.6267
eV

Electronic Structure

Indirect band gap
1.2704
eV
Direct band gap
1.4081
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5083_spg8

Decomposition

GaI2 GaBr2

Computed at

2021-11-08 18:55:00.611441

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: agm002065833).

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 agm002065833
data_agm002065833
_cell_length_a     4.12430
_cell_length_b     7.79113
_cell_length_c     8.75751
_cell_angle_alpha  74.63648
_cell_angle_beta   89.77146
_cell_angle_gamma  74.76466
_cell_volume       261.15955
_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 0.82249 0.70332 0.48040 1.00000
  Ga2 Ga 0.72504 0.88573 0.88451 1.00000
  I1 I 0.14142 0.05771 0.70040 1.00000
  I2 I 0.89357 0.54569 0.90744 1.00000
  Br1 Br 0.43508 0.47687 0.44522 1.00000
  Br2 Br 0.67430 0.98548 0.11326 1.00000
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