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In6GaBr8

Alexandria ALEX

Alex-ID: agm072646965 · Space group: R-3 (#148)

Basic Information

Formula
In6GaBr8
Alex-ID
agm072646965
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
554.87
ų
Cell a
8.2240
Å
Cell b
8.2240
Å
Cell c
8.2240
Å
α angle
92.27
°
β angle
92.27
°
γ angle
92.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6GaBr8
In
6.00 · 40.0%
Ga
1.00 · 6.7%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
-0.5482
eV/atom
Corrected total energy
-41.2537
eV
Raw total energy
-41.2537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_360_spg148

Decomposition

InGaBr3 InBr

Computed at

2024-10-06 06:50:34.144123

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: agm072646965).

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 agm072646965
data_agm072646965
_cell_length_a     8.22396
_cell_length_b     8.22396
_cell_length_c     8.22396
_cell_angle_alpha  92.27087
_cell_angle_beta   92.27087
_cell_angle_gamma  92.27087
_cell_volume       554.87016
_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 0.76207 0.63595 0.41856 1.00000
  In2 In 0.63595 0.41856 0.76207 1.00000
  In3 In 0.41856 0.76207 0.63595 1.00000
  In4 In 0.23793 0.36405 0.58144 1.00000
  In5 In 0.36405 0.58144 0.23793 1.00000
  In6 In 0.58144 0.23793 0.36405 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.77797 0.77797 0.77797 1.00000
  Br2 Br 0.22203 0.22203 0.22203 1.00000
  Br3 Br 0.25022 0.63697 0.91716 1.00000
  Br4 Br 0.63697 0.91716 0.25022 1.00000
  Br5 Br 0.91716 0.25022 0.63697 1.00000
  Br6 Br 0.74978 0.36303 0.08284 1.00000
  Br7 Br 0.36303 0.08284 0.74978 1.00000
  Br8 Br 0.08284 0.74978 0.36303 1.00000
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