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Hg4HBr

Alexandria ALEX

Alex-ID: agm005776602 · Space group: C2/c (#15)

Basic Information

Formula
Hg4HBr
Alex-ID
agm005776602
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
345.86
ų
Cell a
6.1690
Å
Cell b
6.6573
Å
Cell c
10.9785
Å
α angle
107.65
°
β angle
55.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4HBr
Hg
8.00 · 66.7%
H
2.00 · 16.7%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
0.0501
eV/atom
Corrected total energy
-12.1117
eV
Raw total energy
-12.1117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
0.5912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2427_spg15

Decomposition

HgH4 Hg HgBr

Computed at

2023-07-10 02:32:08.278957

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: agm005776602).

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 agm005776602
data_agm005776602
_cell_length_a     6.16905
_cell_length_b     6.65728
_cell_length_c     10.97847
_cell_angle_alpha  107.64992
_cell_angle_beta   55.57193
_cell_angle_gamma  90.00000
_cell_volume       345.86137
_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 0.95593 0.98840 0.21002 1.00000
  Hg2 Hg 0.45593 0.22163 0.21002 1.00000
  Hg3 Hg 0.92399 0.47567 0.18167 1.00000
  Hg4 Hg 0.42399 0.70599 0.18167 1.00000
  Hg5 Hg 0.07601 0.52433 0.81833 1.00000
  Hg6 Hg 0.57601 0.29401 0.81833 1.00000
  Hg7 Hg 0.04407 0.01160 0.78998 1.00000
  Hg8 Hg 0.54407 0.77837 0.78998 1.00000
  H1 H 0.75000 0.07973 0.00000 1.00000
  H2 H 0.25000 0.92027 1.00000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
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