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HgCl2

Alexandria ALEX

Alex-ID: agm076969897 · Space group: P-1 (#2)

Basic Information

Formula
HgCl2
Alex-ID
agm076969897
Elements
2
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
639.89
ų
Cell a
10.0246
Å
Cell b
10.1814
Å
Cell c
7.8352
Å
α angle
96.67
°
β angle
110.02
°
γ angle
116.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgCl2
Hg
6.00 · 33.3%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.9761
eV/atom
Corrected total energy
-34.7814
eV
Raw total energy
-34.7814
eV

Electronic Structure

Indirect band gap
3.0156
eV
Direct band gap
3.0156
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9115_spg1

Decomposition

HgCl2

Computed at

2025-02-26 07:36:55

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: agm076969897).

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 agm076969897
data_agm076969897
_cell_length_a     10.02456
_cell_length_b     10.18142
_cell_length_c     7.83523
_cell_angle_alpha  96.66600
_cell_angle_beta   110.02132
_cell_angle_gamma  116.13555
_cell_volume       639.88690
_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 0.36799 0.91341 0.15757 1.00000
  Hg2 Hg 0.63201 0.08659 0.84243 1.00000
  Hg3 Hg 0.87581 0.23136 0.52177 1.00000
  Hg4 Hg 0.12419 0.76864 0.47823 1.00000
  Hg5 Hg 0.63928 0.44865 0.18218 1.00000
  Hg6 Hg 0.36072 0.55135 0.81782 1.00000
  Cl1 Cl 0.13890 0.91660 0.16211 1.00000
  Cl2 Cl 0.39904 0.09066 0.84216 1.00000
  Cl3 Cl 0.60096 0.90934 0.15784 1.00000
  Cl4 Cl 0.86110 0.08340 0.83789 1.00000
  Cl5 Cl 0.11188 0.23596 0.52687 1.00000
  Cl6 Cl 0.35993 0.75844 0.50022 1.00000
  Cl7 Cl 0.64007 0.24156 0.49978 1.00000
  Cl8 Cl 0.88812 0.76404 0.47313 1.00000
  Cl9 Cl 0.85920 0.41326 0.18993 1.00000
  Cl10 Cl 0.59798 0.55238 0.83070 1.00000
  Cl11 Cl 0.40202 0.44762 0.16930 1.00000
  Cl12 Cl 0.14080 0.58674 0.81007 1.00000
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