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Al3Br

Alexandria ALEX

Alex-ID: agm005491828 · Space group: I4/mmm (#139)

Basic Information

Formula
Al3Br
Alex-ID
agm005491828
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.88
ų
Cell a
13.6864
Å
Cell b
13.6864
Å
Cell c
13.6864
Å
α angle
164.21
°
β angle
164.21
°
γ angle
22.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Br
Al
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5384
eV/atom
Formation energy
0.1750
eV/atom
Corrected total energy
-24.4187
eV
Raw total energy
-24.4187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_974_spg139

Decomposition

AlBr3 Al

Computed at

2023-03-18 07:56:42.767325

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: agm005491828).

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 agm005491828
data_agm005491828
_cell_length_a     13.68640
_cell_length_b     13.68640
_cell_length_c     13.68640
_cell_angle_alpha  164.20631
_cell_angle_beta   164.20631
_cell_angle_gamma  22.40753
_cell_volume       189.88096
_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 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.75000 0.25000 0.50000 1.00000
  Al4 Al 0.25000 0.75000 0.50000 1.00000
  Al5 Al 0.92075 0.92075 0.00000 1.00000
  Al6 Al 0.07925 0.07925 0.00000 1.00000
  Br1 Br 0.65681 0.65681 0.00000 1.00000
  Br2 Br 0.34319 0.34319 0.00000 1.00000
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