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Al2HgBr6

Alexandria ALEX

Alex-ID: agm005692818 · Space group: C2/c (#15)

Basic Information

Formula
Al2HgBr6
Alex-ID
agm005692818
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
877.52
ų
Cell a
11.5385
Å
Cell b
7.5777
Å
Cell c
11.5386
Å
α angle
68.87
°
β angle
81.32
°
γ angle
68.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2HgBr6
Al
4.00 · 22.2%
Hg
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.9475
eV/atom
Corrected total energy
-52.8331
eV
Raw total energy
-52.8331
eV

Electronic Structure

Indirect band gap
2.9187
eV
Direct band gap
2.9292
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1765_spg15

Decomposition

Hg AlBr3

Computed at

2023-07-06 14:40:16.249158

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: agm005692818).

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 agm005692818
data_agm005692818
_cell_length_a     11.53853
_cell_length_b     7.57772
_cell_length_c     11.53862
_cell_angle_alpha  68.86943
_cell_angle_beta   81.31566
_cell_angle_gamma  68.86969
_cell_volume       877.52166
_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 0.50582 0.76728 0.09008 1.00000
  Al2 Al 0.90992 0.73272 0.49418 1.00000
  Al3 Al 0.49418 0.23272 0.90992 1.00000
  Al4 Al 0.09008 0.26728 0.50582 1.00000
  Hg1 Hg 0.99073 0.75000 0.00927 1.00000
  Hg2 Hg 0.00927 0.25000 0.99073 1.00000
  Br1 Br 0.12691 0.58923 0.43497 1.00000
  Br2 Br 0.56503 0.91077 0.87309 1.00000
  Br3 Br 0.87309 0.41077 0.56503 1.00000
  Br4 Br 0.43497 0.08923 0.12691 1.00000
  Br5 Br 0.20421 0.05563 0.67370 1.00000
  Br6 Br 0.32630 0.44437 0.79579 1.00000
  Br7 Br 0.79579 0.94437 0.32630 1.00000
  Br8 Br 0.67370 0.55563 0.20421 1.00000
  Br9 Br 0.33930 0.67098 0.09939 1.00000
  Br10 Br 0.90061 0.82903 0.66070 1.00000
  Br11 Br 0.66070 0.32902 0.90061 1.00000
  Br12 Br 0.09939 0.17097 0.33930 1.00000
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