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Al5Br3

Alexandria ALEX

Alex-ID: agm005491431 · Space group: Cmmm (#65)

Basic Information

Formula
Al5Br3
Alex-ID
agm005491431
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.38
ų
Cell a
5.7973
Å
Cell b
5.7973
Å
Cell c
5.5892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Br3
Al
5.00 · 62.5%
Br
3.00 · 37.5%

Energy & Stability

Energy above hull
0.5944
eV/atom
Formation energy
0.0494
eV/atom
Corrected total energy
-23.3509
eV
Raw total energy
-23.3509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
2.4568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

AlBr3 Al

Computed at

2023-03-18 07:54:52.793842

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: agm005491431).

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 agm005491431
data_agm005491431
_cell_length_a     5.79733
_cell_length_b     5.79733
_cell_length_c     5.58919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.07739
_cell_volume       181.38090
_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 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.19259 0.19259 0.50000 1.00000
  Al5 Al 0.80741 0.80741 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.70162 0.29838 0.50000 1.00000
  Br3 Br 0.29838 0.70162 0.50000 1.00000
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