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Hg3(HBr2)2

Alexandria ALEX

Alex-ID: agm005691798 · Space group: P-1 (#2)

Basic Information

Formula
Hg3(HBr2)2
Alex-ID
agm005691798
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
684.11
ų
Cell a
4.2806
Å
Cell b
17.1074
Å
Cell c
14.8940
Å
α angle
54.56
°
β angle
123.26
°
γ angle
125.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(HBr2)2
Hg
6.00 · 33.3%
H
4.00 · 22.2%
Br
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.2328
eV/atom
Corrected total energy
-32.6973
eV
Raw total energy
-32.6973
eV

Electronic Structure

Indirect band gap
2.0076
eV
Direct band gap
2.0115
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1029_spg2

Decomposition

H2Br HgBr

Computed at

2023-07-01 08:00:39.320409

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: agm005691798).

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 agm005691798
data_agm005691798
_cell_length_a     4.28058
_cell_length_b     17.10743
_cell_length_c     14.89403
_cell_angle_alpha  54.55949
_cell_angle_beta   123.26261
_cell_angle_gamma  125.72358
_cell_volume       684.11132
_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 0.04257 0.90551 0.50355 1.00000
  Hg2 Hg 0.23493 0.19028 0.26188 1.00000
  Hg3 Hg 0.95743 0.09449 0.49645 1.00000
  Hg4 Hg 0.76507 0.80972 0.73812 1.00000
  Hg5 Hg 0.28848 0.15170 0.88159 1.00000
  Hg6 Hg 0.71152 0.84830 0.11841 1.00000
  H1 H 0.34956 0.76758 0.44416 1.00000
  H2 H 0.84427 0.37056 0.22037 1.00000
  H3 H 0.65044 0.23242 0.55584 1.00000
  H4 H 0.15573 0.62944 0.77963 1.00000
  Br1 Br 0.57415 0.02222 0.83868 1.00000
  Br2 Br 0.01954 0.26878 0.91859 1.00000
  Br3 Br 0.42585 0.97778 0.16132 1.00000
  Br4 Br 0.98046 0.73122 0.08141 1.00000
  Br5 Br 0.92885 0.69555 0.41641 1.00000
  Br6 Br 0.24986 0.44687 0.21683 1.00000
  Br7 Br 0.07115 0.30445 0.58359 1.00000
  Br8 Br 0.75014 0.55313 0.78317 1.00000
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