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Hg(BiCl4)2

Alexandria ALEX

Alex-ID: agm003517331 · Space group: C2/m (#12)

Basic Information

Formula
Hg(BiCl4)2
Alex-ID
agm003517331
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
458.90
ų
Cell a
8.1947
Å
Cell b
8.3084
Å
Cell c
8.3084
Å
α angle
61.42
°
β angle
109.22
°
γ angle
109.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(BiCl4)2
Hg
1.00 · 9.1%
Bi
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-1.2066
eV/atom
Corrected total energy
-31.4267
eV
Raw total energy
-31.4267
eV

Electronic Structure

Indirect band gap
3.3986
eV
Direct band gap
3.4987
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_423_spg12

Decomposition

HgCl2 BiCl3

Computed at

2022-03-14 01:49:39.394453

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: agm003517331).

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 agm003517331
data_agm003517331
_cell_length_a     8.19467
_cell_length_b     8.30844
_cell_length_c     8.30844
_cell_angle_alpha  61.42070
_cell_angle_beta   109.22038
_cell_angle_gamma  109.22038
_cell_volume       458.89625
_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
  Bi1 Bi 0.59205 0.14681 0.14681 1.00000
  Bi2 Bi 0.40795 0.85319 0.85319 1.00000
  Cl1 Cl 0.25693 0.12601 0.69788 1.00000
  Cl2 Cl 0.25693 0.69788 0.12601 1.00000
  Cl3 Cl 0.74307 0.87399 0.30212 1.00000
  Cl4 Cl 0.22818 0.66982 0.66982 1.00000
  Cl5 Cl 0.74307 0.30212 0.87399 1.00000
  Cl6 Cl 0.21397 0.16429 0.16429 1.00000
  Cl7 Cl 0.78603 0.83571 0.83571 1.00000
  Cl8 Cl 0.77182 0.33018 0.33018 1.00000
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