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AlBr3

Alexandria ALEX

Alex-ID: agm071114474 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
AlBr3
Alex-ID
agm071114474
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
659.16
ų
Cell a
5.8650
Å
Cell b
12.6565
Å
Cell c
8.8800
Å
α angle
90.00
°
β angle
89.72
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlBr3
Al
4.00 · 25.0%
Br
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.0789
eV/atom
Corrected total energy
-52.3198
eV
Raw total energy
-52.3198
eV

Electronic Structure

Indirect band gap
4.0067
eV
Direct band gap
4.0967
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_59_spg62

Decomposition

AlBr3

Computed at

2024-11-14 05:39:50.960325

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: agm071114474).

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 agm071114474
data_agm071114474
_cell_length_a     5.86500
_cell_length_b     12.65650
_cell_length_c     8.87999
_cell_angle_alpha  89.99746
_cell_angle_beta   89.72080
_cell_angle_gamma  89.96184
_cell_volume       659.15761
_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 0.99994 0.83482 0.10970 1.00000
  Al2 Al 0.50223 0.66554 0.88959 1.00000
  Al3 Al 0.49818 0.16532 0.61052 1.00000
  Al4 Al 0.99973 0.33435 0.39004 1.00000
  Br1 Br 0.29986 0.01642 0.56153 1.00000
  Br2 Br 0.80047 0.48329 0.43906 1.00000
  Br3 Br 0.19885 0.98380 0.06105 1.00000
  Br4 Br 0.70092 0.51678 0.93937 1.00000
  Br5 Br 0.20160 0.31499 0.17470 1.00000
  Br6 Br 0.79765 0.81529 0.32487 1.00000
  Br7 Br 0.69699 0.18473 0.82580 1.00000
  Br8 Br 0.30369 0.68450 0.67412 1.00000
  Br9 Br 0.75041 0.17967 0.39093 1.00000
  Br10 Br 0.75122 0.82036 0.88998 1.00000
  Br11 Br 0.24977 0.68016 0.10904 1.00000
  Br12 Br 0.24850 0.31999 0.60971 1.00000
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