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InGa3Br8

Alexandria ALEX

Alex-ID: agm005995223 · Space group: C2/m (#12)

Basic Information

Formula
InGa3Br8
Alex-ID
agm005995223
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
475.20
ų
Cell a
7.0447
Å
Cell b
7.0447
Å
Cell c
10.2446
Å
α angle
91.56
°
β angle
91.56
°
γ angle
69.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGa3Br8
In
1.00 · 8.3%
Ga
3.00 · 25.0%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.7622
eV/atom
Corrected total energy
-34.3867
eV
Raw total energy
-34.3867
eV

Electronic Structure

Indirect band gap
2.3083
eV
Direct band gap
2.3083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_37_spg12

Decomposition

InGaBr4 GaBr2

Computed at

2023-09-08 02:21:43.079484

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: agm005995223).

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 agm005995223
data_agm005995223
_cell_length_a     7.04474
_cell_length_b     7.04474
_cell_length_c     10.24464
_cell_angle_alpha  91.55888
_cell_angle_beta   91.55888
_cell_angle_gamma  69.25414
_cell_volume       475.19962
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.61701 0.61701 0.26018 1.00000
  Ga2 Ga 0.38299 0.38299 0.73982 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.26701 0.74614 0.73838 1.00000
  Br2 Br 0.71572 0.71572 0.06338 1.00000
  Br3 Br 0.74614 0.26701 0.73838 1.00000
  Br4 Br 0.26837 0.26837 0.54641 1.00000
  Br5 Br 0.25386 0.73299 0.26162 1.00000
  Br6 Br 0.73163 0.73163 0.45359 1.00000
  Br7 Br 0.73299 0.25386 0.26162 1.00000
  Br8 Br 0.28428 0.28428 0.93662 1.00000
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