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AlHBr

Alexandria ALEX

Alex-ID: agm003601232 · Space group: P-1 (#2)

Basic Information

Formula
AlHBr
Alex-ID
agm003601232
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.92
ų
Cell a
4.5016
Å
Cell b
7.3314
Å
Cell c
6.4409
Å
α angle
48.22
°
β angle
81.81
°
γ angle
61.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlHBr
Al
2.00 · 33.3%
H
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.4748
eV/atom
Corrected total energy
-20.1649
eV
Raw total energy
-20.1649
eV

Electronic Structure

Indirect band gap
2.8255
eV
Direct band gap
2.8625
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7645_spg2

Decomposition

AlH3 Al AlBr3

Computed at

2022-03-07 01:06:11.857490

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: agm003601232).

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 agm003601232
data_agm003601232
_cell_length_a     4.50162
_cell_length_b     7.33140
_cell_length_c     6.44092
_cell_angle_alpha  48.21661
_cell_angle_beta   81.81429
_cell_angle_gamma  61.86172
_cell_volume       134.91572
_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 0.02648 0.32222 0.77438 1.00000
  Al2 Al 0.39323 0.58773 0.50606 1.00000
  H1 H 0.38297 0.27128 0.65058 1.00000
  H2 H 0.03665 0.63873 0.62981 1.00000
  Br1 Br 0.20168 0.79068 0.03091 1.00000
  Br2 Br 0.21811 0.11933 0.24949 1.00000
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