Navigation

HEAS Data Platform · Materials Science Database

Hg(Br3Cl)2

Alexandria ALEX

Alex-ID: agm005774953 · Space group: P-1 (#2)

Basic Information

Formula
Hg(Br3Cl)2
Alex-ID
agm005774953
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
396.29
ų
Cell a
4.3572
Å
Cell b
9.2062
Å
Cell c
10.2248
Å
α angle
104.80
°
β angle
88.55
°
γ angle
91.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(Br3Cl)2
Hg
1.00 · 11.1%
Br
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.2136
eV/atom
Corrected total energy
-14.8281
eV
Raw total energy
-14.8281
eV

Electronic Structure

Indirect band gap
0.4002
eV
Direct band gap
0.4314
eV
DOS at Fermi level
-0.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2030_spg2

Decomposition

HgCl2 Br

Computed at

2023-07-06 18:54:48.125660

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: agm005774953).

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 agm005774953
data_agm005774953
_cell_length_a     4.35721
_cell_length_b     9.20616
_cell_length_c     10.22482
_cell_angle_alpha  104.80412
_cell_angle_beta   88.55204
_cell_angle_gamma  91.74579
_cell_volume       396.28595
_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 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.06489 0.58893 0.24336 1.00000
  Br2 Br 0.93511 0.41107 0.75664 1.00000
  Br3 Br 0.72245 0.72278 0.72552 1.00000
  Br4 Br 0.10459 0.33982 0.51721 1.00000
  Br5 Br 0.89541 0.66018 0.48279 1.00000
  Br6 Br 0.27755 0.27722 0.27448 1.00000
  Cl1 Cl 0.64937 0.87795 0.11256 1.00000
  Cl2 Cl 0.35063 0.12205 0.88744 1.00000
Get direct link