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Hg5Br

Alexandria ALEX

Alex-ID: agm003196366 · Space group: C2/m (#12)

Basic Information

Formula
Hg5Br
Alex-ID
agm003196366
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.93
ų
Cell a
6.9656
Å
Cell b
6.9656
Å
Cell c
7.9202
Å
α angle
55.83
°
β angle
55.83
°
γ angle
36.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5Br
Br
1.00 · 16.7%
Hg
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.0658
eV/atom
Corrected total energy
-3.8725
eV
Raw total energy
-3.8725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_77_spg8

Decomposition

HgBr Hg

Computed at

2021-12-02 23:23:43.993984

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: agm003196366).

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 agm003196366
data_agm003196366
_cell_length_a     6.96559
_cell_length_b     6.96559
_cell_length_c     7.92019
_cell_angle_alpha  55.83121
_cell_angle_beta   55.83121
_cell_angle_gamma  36.64939
_cell_volume       184.93174
_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
  Br1 Br 0.05545 0.05545 0.88924 1.00000
  Hg1 Hg 0.39538 0.39538 0.24196 1.00000
  Hg2 Hg 0.71537 0.71537 0.53670 1.00000
  Hg3 Hg 0.55573 0.55573 0.38847 1.00000
  Hg4 Hg 0.87050 0.87050 0.71543 1.00000
  Hg5 Hg 0.24091 0.24091 0.06153 1.00000
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