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Al2Br

Alexandria ALEX

Alex-ID: agm005484931 · Space group: Cmcm (#63)

Basic Information

Formula
Al2Br
Alex-ID
agm005484931
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
149.20
ų
Cell a
12.9573
Å
Cell b
12.9573
Å
Cell c
3.4591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
165.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Br
Al
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4484
eV/atom
Formation energy
-0.0360
eV/atom
Corrected total energy
-18.5439
eV
Raw total energy
-18.5439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
1.2108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_204_spg63

Decomposition

AlBr3 Al

Computed at

2023-03-18 03:56:51.028103

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: agm005484931).

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 agm005484931
data_agm005484931
_cell_length_a     12.95729
_cell_length_b     12.95729
_cell_length_c     3.45911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  165.11364
_cell_volume       149.19737
_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 0.77690 0.22310 0.75000 1.00000
  Al2 Al 0.35930 0.64070 0.75000 1.00000
  Al3 Al 0.22310 0.77690 0.25000 1.00000
  Al4 Al 0.64070 0.35930 0.25000 1.00000
  Br1 Br 0.08217 0.91783 0.75000 1.00000
  Br2 Br 0.91783 0.08217 0.25000 1.00000
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