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AlBr4

Alexandria ALEX

Alex-ID: agm005290958 · Space group: Fm-3c (#226)

Alexandria Database API

Basic Information

Formula
AlBr4
Alex-ID
agm005290958
Elements
2
Sites
30
Space group
Fm-3c (#226)
Crystal system
cubic
Volume
1,668.82
ų
Cell a
13.3140
Å
Cell b
13.3140
Å
Cell c
13.3140
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlBr4
Al
6.00 · 20.0%
Br
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
-0.7244
eV/atom
Corrected total energy
-84.3530
eV
Raw total energy
-84.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.5775
Total magnetisation
6.7100
μB

Additional Information

Prototype ID

AB4_281_spg226

Decomposition

AlBr3 Br

Computed at

2023-05-12 15:17:15.571630

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: agm005290958).

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 agm005290958
data_agm005290958
_cell_length_a     13.31398
_cell_length_b     13.31398
_cell_length_c     13.31398
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1668.81646
_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 0.75000 0.25000 0.75000 1.00000
  Al2 Al 0.75000 0.25000 0.25000 1.00000
  Al3 Al 0.25000 0.75000 0.25000 1.00000
  Al4 Al 0.25000 0.25000 0.75000 1.00000
  Al5 Al 0.25000 0.75000 0.75000 1.00000
  Al6 Al 0.75000 0.75000 0.25000 1.00000
  Br1 Br 0.57881 0.78208 0.42119 1.00000
  Br2 Br 0.21792 0.57881 0.42119 1.00000
  Br3 Br 0.78208 0.21792 0.42119 1.00000
  Br4 Br 0.78208 0.42119 0.57881 1.00000
  Br5 Br 0.42119 0.57881 0.78208 1.00000
  Br6 Br 0.42119 0.21792 0.57881 1.00000
  Br7 Br 0.21792 0.42119 0.78208 1.00000
  Br8 Br 0.92119 0.71792 0.28208 1.00000
  Br9 Br 0.57881 0.42119 0.21792 1.00000
  Br10 Br 0.42119 0.78208 0.21792 1.00000
  Br11 Br 0.28208 0.92119 0.71792 1.00000
  Br12 Br 0.71792 0.28208 0.92119 1.00000
  Br13 Br 0.21792 0.78208 0.57881 1.00000
  Br14 Br 0.57881 0.21792 0.78208 1.00000
  Br15 Br 0.71792 0.07881 0.28208 1.00000
  Br16 Br 0.07881 0.92119 0.28208 1.00000
  Br17 Br 0.78208 0.57881 0.21792 1.00000
  Br18 Br 0.07881 0.28208 0.71792 1.00000
  Br19 Br 0.28208 0.07881 0.92119 1.00000
  Br20 Br 0.92119 0.07881 0.71792 1.00000
  Br21 Br 0.07881 0.71792 0.92119 1.00000
  Br22 Br 0.28208 0.71792 0.07881 1.00000
  Br23 Br 0.92119 0.28208 0.07881 1.00000
  Br24 Br 0.71792 0.92119 0.07881 1.00000
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