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HgBr5

Alexandria ALEX

Alex-ID: agm005455867 · Space group: Cm (#8)

Basic Information

Formula
HgBr5
Alex-ID
agm005455867
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
225.14
ų
Cell a
8.3474
Å
Cell b
8.3474
Å
Cell c
7.3181
Å
α angle
75.75
°
β angle
75.75
°
γ angle
27.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBr5
Hg
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-9.0789
eV
Raw total energy
-9.0789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.4661
Total magnetisation
0.4108
μB

Additional Information

Prototype ID

AB5_215_spg8

Decomposition

HgBr2 Br

Computed at

2023-03-19 06:28:48.293145

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: agm005455867).

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 agm005455867
data_agm005455867
_cell_length_a     8.34739
_cell_length_b     8.34739
_cell_length_c     7.31813
_cell_angle_alpha  75.75106
_cell_angle_beta   75.75106
_cell_angle_gamma  27.15441
_cell_volume       225.13834
_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
  Hg1 Hg 0.21218 0.21218 0.91465 1.00000
  Br1 Br 0.93060 0.93060 0.12899 1.00000
  Br2 Br 0.39852 0.39852 0.80659 1.00000
  Br3 Br 0.68224 0.68224 0.18601 1.00000
  Br4 Br 0.68044 0.68044 0.67902 1.00000
  Br5 Br 0.92935 0.92935 0.45141 1.00000
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