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AlBr3

Alexandria ALEX

Alex-ID: agm005491467 · Space group: Pm-3n (#223)

Basic Information

Formula
AlBr3
Alex-ID
agm005491467
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
204.30
ų
Cell a
5.8896
Å
Cell b
5.8896
Å
Cell c
5.8896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlBr3
Al
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
1.1753
eV/atom
Formation energy
0.0854
eV/atom
Corrected total energy
-16.8452
eV
Raw total energy
-16.8452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9034
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

AlBr3

Computed at

2023-03-18 07:58:21.559907

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: agm005491467).

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 agm005491467
data_agm005491467
_cell_length_a     5.88962
_cell_length_b     5.88962
_cell_length_c     5.88962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.29671
_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 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.75000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.50000 0.00000 1.00000
  Br3 Br 0.00000 0.75000 0.50000 1.00000
  Br4 Br 0.00000 0.25000 0.50000 1.00000
  Br5 Br 0.50000 0.00000 0.25000 1.00000
  Br6 Br 0.50000 0.00000 0.75000 1.00000
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