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AlBr

Alexandria ALEX

Alex-ID: agm005491432 · Space group: Pnma (#62)

Basic Information

Formula
AlBr
Alex-ID
agm005491432
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
246.46
ų
Cell a
3.6845
Å
Cell b
6.3528
Å
Cell c
10.5293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlBr
Al
4.00 · 50.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5833
eV/atom
Formation energy
-0.1433
eV/atom
Corrected total energy
-22.8203
eV
Raw total energy
-22.8203
eV

Electronic Structure

Indirect band gap
0.7862
eV
Direct band gap
0.9757
eV
DOS at Fermi level
-0.0847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_515_spg62

Decomposition

AlBr3 Al

Computed at

2023-03-18 08:00:00.152582

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: agm005491432).

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 agm005491432
data_agm005491432
_cell_length_a     3.68453
_cell_length_b     6.35283
_cell_length_c     10.52934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.46182
_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 0.92133 0.17056 1.00000
  Al2 Al 0.25000 0.42133 0.32944 1.00000
  Al3 Al 0.75000 0.57867 0.67056 1.00000
  Al4 Al 0.25000 0.07867 0.82944 1.00000
  Br1 Br 0.75000 0.24676 0.99346 1.00000
  Br2 Br 0.25000 0.74676 0.50654 1.00000
  Br3 Br 0.75000 0.25324 0.49346 1.00000
  Br4 Br 0.25000 0.75324 0.00654 1.00000
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