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Ga4I2Br5

Alexandria ALEX

Alex-ID: agm005659801 · Space group: P1 (#1)

Basic Information

Formula
Ga4I2Br5
Alex-ID
agm005659801
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
448.84
ų
Cell a
11.2563
Å
Cell b
10.2580
Å
Cell c
7.4848
Å
α angle
73.21
°
β angle
41.62
°
γ angle
54.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4I2Br5
Ga
4.00 · 36.4%
I
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.5714
eV/atom
Corrected total energy
-29.8677
eV
Raw total energy
-29.8677
eV

Electronic Structure

Indirect band gap
0.1620
eV
Direct band gap
0.2844
eV
DOS at Fermi level
3.4762
Total magnetisation
0.9175
μB

Additional Information

Prototype ID

A2B4C5_794_spg1

Decomposition

GaBr2 Ga2I3 GaBr

Computed at

2023-06-21 21:29:25.126680

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: agm005659801).

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 agm005659801
data_agm005659801
_cell_length_a     11.25627
_cell_length_b     10.25804
_cell_length_c     7.48475
_cell_angle_alpha  73.20617
_cell_angle_beta   41.61659
_cell_angle_gamma  54.35119
_cell_volume       448.83622
_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 0.57270 0.74064 0.42630 1.00000
  Ga2 Ga 0.79462 0.21071 0.42462 1.00000
  Ga3 Ga 0.33616 0.14192 0.16449 1.00000
  Ga4 Ga 0.57896 0.87596 0.84350 1.00000
  I1 I 0.18374 0.06444 0.64911 1.00000
  I2 I 0.81520 0.85861 0.31330 1.00000
  Br1 Br 0.83998 0.67819 0.84972 1.00000
  Br2 Br 0.00045 0.35588 0.30878 1.00000
  Br3 Br 0.49530 0.53047 0.49605 1.00000
  Br4 Br 0.38960 0.76500 0.97534 1.00000
  Br5 Br 0.49330 0.27818 0.04878 1.00000
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