Navigation

HEAS Data Platform · Materials Science Database

AlIn5Br8

Alexandria ALEX

Alex-ID: agm006118050 · Space group: F-43m (#216)

Basic Information

Formula
AlIn5Br8
Alex-ID
agm006118050
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
585.43
ų
Cell a
9.3901
Å
Cell b
9.3901
Å
Cell c
9.3901
Å
α angle
89.99
°
β angle
120.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlIn5Br8
Al
1.00 · 7.1%
In
5.00 · 35.7%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.7816
eV/atom
Corrected total energy
-41.9196
eV
Raw total energy
-41.9196
eV

Electronic Structure

Indirect band gap
2.8133
eV
Direct band gap
2.9331
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

InBr AlInBr4

Computed at

2023-08-13 15:32:23.576610

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: agm006118050).

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 agm006118050
data_agm006118050
_cell_length_a     9.39013
_cell_length_b     9.39014
_cell_length_c     9.39013
_cell_angle_alpha  89.99337
_cell_angle_beta   120.00383
_cell_angle_gamma  120.00383
_cell_volume       585.43037
_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
  Al1 Al 0.50000 0.75000 0.25000 1.00000
  In1 In 0.74416 0.61770 0.87109 1.00000
  In2 In 0.25339 0.12647 0.38230 1.00000
  In3 In 0.25584 0.12692 0.87353 1.00000
  In4 In 0.00000 0.50000 0.50000 1.00000
  In5 In 0.74661 0.12891 0.87308 1.00000
  Br1 Br 0.29880 0.44565 0.15022 1.00000
  Br2 Br 0.70457 0.85315 0.55435 1.00000
  Br3 Br 0.72330 0.36237 0.08373 1.00000
  Br4 Br 0.72136 0.36093 0.63763 1.00000
  Br5 Br 0.27864 0.91627 0.63958 1.00000
  Br6 Br 0.29543 0.84978 0.14858 1.00000
  Br7 Br 0.70120 0.85142 0.14685 1.00000
  Br8 Br 0.27670 0.36042 0.63907 1.00000
Get direct link