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HgH2Br3

Alexandria ALEX

Alex-ID: agm005666304 · Space group: P1 (#1)

Basic Information

Formula
HgH2Br3
Alex-ID
agm005666304
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
426.61
ų
Cell a
9.9560
Å
Cell b
14.2484
Å
Cell c
6.2580
Å
α angle
43.73
°
β angle
58.03
°
γ angle
87.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH2Br3
Hg
2.00 · 16.7%
H
4.00 · 33.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.3176
eV/atom
Corrected total energy
-27.5290
eV
Raw total energy
-27.5290
eV

Electronic Structure

Indirect band gap
3.0046
eV
Direct band gap
3.1127
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1930_spg1

Decomposition

H2Br HgBr2

Computed at

2023-07-10 21:06:10.772097

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: agm005666304).

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 agm005666304
data_agm005666304
_cell_length_a     9.95597
_cell_length_b     14.24840
_cell_length_c     6.25803
_cell_angle_alpha  43.72915
_cell_angle_beta   58.02721
_cell_angle_gamma  87.32871
_cell_volume       426.60950
_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 0.05799 0.14902 0.74124 1.00000
  Hg2 Hg 0.17729 0.08422 0.09198 1.00000
  H1 H 0.16678 0.43774 0.64733 1.00000
  H2 H 0.53033 0.24803 0.04714 1.00000
  H3 H 0.48282 0.76543 0.94879 1.00000
  H4 H 0.84717 0.57287 0.12719 1.00000
  Br1 Br 0.29287 0.56016 0.17588 1.00000
  Br2 Br 0.65683 0.37565 0.88934 1.00000
  Br3 Br 0.95977 0.68597 0.67158 1.00000
  Br4 Br 0.29730 0.02230 0.42476 1.00000
  Br5 Br 0.59210 0.88515 0.82971 1.00000
  Br6 Br 0.93874 0.21346 0.40506 1.00000
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