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Al(HBr3)2

Alexandria ALEX

Alex-ID: agm007282528 · Space group: C2/c (#15)

Basic Information

Formula
Al(HBr3)2
Alex-ID
agm007282528
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
547.77
ų
Cell a
9.5996
Å
Cell b
9.5996
Å
Cell c
6.1186
Å
α angle
87.43
°
β angle
87.43
°
γ angle
76.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(HBr3)2
Al
2.00 · 11.1%
H
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-0.5199
eV/atom
Corrected total energy
-49.8830
eV
Raw total energy
-49.8830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
3.0877
Total magnetisation
0.4058
μB

Additional Information

Prototype ID

AB2C6_559_spg15

Decomposition

HBr Br AlBr3

Computed at

2024-03-26 01:26:51.115952

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: agm007282528).

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 agm007282528
data_agm007282528
_cell_length_a     9.59961
_cell_length_b     9.59961
_cell_length_c     6.11865
_cell_angle_alpha  87.42779
_cell_angle_beta   87.42779
_cell_angle_gamma  76.67353
_cell_volume       547.76703
_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 0.91516 0.08484 0.25000 1.00000
  Al2 Al 0.08484 0.91516 0.75000 1.00000
  H1 H 0.75124 0.47055 0.18783 1.00000
  H2 H 0.52945 0.24876 0.31217 1.00000
  H3 H 0.24876 0.52945 0.81217 1.00000
  H4 H 0.47055 0.75124 0.68783 1.00000
  Br1 Br 0.63635 0.63159 0.23815 1.00000
  Br2 Br 0.36841 0.36365 0.26185 1.00000
  Br3 Br 0.36365 0.36841 0.76185 1.00000
  Br4 Br 0.63159 0.63635 0.73815 1.00000
  Br5 Br 0.33243 0.87578 0.56993 1.00000
  Br6 Br 0.12422 0.66757 0.93007 1.00000
  Br7 Br 0.66757 0.12422 0.43007 1.00000
  Br8 Br 0.87578 0.33243 0.06993 1.00000
  Br9 Br 0.97263 0.83472 0.44045 1.00000
  Br10 Br 0.16528 0.02737 0.05955 1.00000
  Br11 Br 0.02737 0.16528 0.55955 1.00000
  Br12 Br 0.83472 0.97263 0.94045 1.00000
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