Navigation

HEAS Data Platform · Materials Science Database

AlH2Br3

Alexandria ALEX

Alex-ID: agm005666284 · Space group: Cmcm (#63)

Basic Information

Formula
AlH2Br3
Alex-ID
agm005666284
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
306.50
ų
Cell a
7.6375
Å
Cell b
5.4024
Å
Cell c
7.6375
Å
α angle
90.00
°
β angle
103.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH2Br3
Al
2.00 · 16.7%
H
4.00 · 33.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5830
eV/atom
Formation energy
-0.1646
eV/atom
Corrected total energy
-32.4620
eV
Raw total energy
-32.4620
eV

Electronic Structure

Indirect band gap
0.7805
eV
Direct band gap
1.4999
eV
DOS at Fermi level
-0.1534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1717_spg63

Decomposition

AlH2Br3

Computed at

2023-07-09 20:59:40.811810

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: agm005666284).

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 agm005666284
data_agm005666284
_cell_length_a     7.63746
_cell_length_b     5.40240
_cell_length_c     7.63746
_cell_angle_alpha  90.00030
_cell_angle_beta   103.43851
_cell_angle_gamma  90.00030
_cell_volume       306.49770
_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 0.40682 0.25000 0.40682 1.00000
  Al2 Al 0.59318 0.75000 0.59318 1.00000
  H1 H 0.08403 0.25000 0.02126 1.00000
  H2 H 0.91597 0.75000 0.97874 1.00000
  H3 H 0.97874 0.75000 0.91597 1.00000
  H4 H 0.02126 0.25000 0.08403 1.00000
  Br1 Br 0.31845 0.75000 0.31845 1.00000
  Br2 Br 0.68155 0.25000 0.68155 1.00000
  Br3 Br 0.72734 0.50000 0.27266 1.00000
  Br4 Br 0.72734 0.00000 0.27266 1.00000
  Br5 Br 0.27266 0.50000 0.72734 1.00000
  Br6 Br 0.27266 1.00000 0.72734 1.00000
Get direct link