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Al3Br

Alexandria ALEX

Alex-ID: agm005492130 · Space group: Cmcm (#63)

Basic Information

Formula
Al3Br
Alex-ID
agm005492130
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
259.17
ų
Cell a
10.6226
Å
Cell b
10.6226
Å
Cell c
4.2275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.09
°

Composition

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

Energy & Stability

Energy above hull
0.3185
eV/atom
Formation energy
-0.0448
eV/atom
Corrected total energy
-26.1773
eV
Raw total energy
-26.1773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2405
eV
DOS at Fermi level
1.8526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1525_spg63

Decomposition

AlBr3 Al

Computed at

2023-03-18 07:49:42.838130

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: agm005492130).

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 agm005492130
data_agm005492130
_cell_length_a     10.62263
_cell_length_b     10.62263
_cell_length_c     4.22748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.09190
_cell_volume       259.16746
_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 0.80490 0.19510 0.25000 1.00000
  Al2 Al 0.19510 0.80490 0.75000 1.00000
  Al3 Al 0.45630 0.07016 0.25000 1.00000
  Al4 Al 0.54370 0.92984 0.75000 1.00000
  Al5 Al 0.92984 0.54370 0.25000 1.00000
  Al6 Al 0.07016 0.45630 0.75000 1.00000
  Br1 Br 0.41067 0.58933 0.75000 1.00000
  Br2 Br 0.58933 0.41067 0.25000 1.00000
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