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HgCl2

Alexandria ALEX

Alex-ID: agm077484160 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
HgCl2
Alex-ID
agm077484160
Elements
2
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
937.80
ų
Cell a
7.5165
Å
Cell b
11.0857
Å
Cell c
14.2033
Å
α angle
121.81
°
β angle
109.19
°
γ angle
72.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgCl2
Hg
8.00 · 33.3%
Cl
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.9595
eV/atom
Corrected total energy
-45.9778
eV
Raw total energy
-45.9778
eV

Electronic Structure

Indirect band gap
2.9320
eV
Direct band gap
2.9691
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9116_spg2

Decomposition

HgCl2

Computed at

2025-02-26 07:50:56

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: agm077484160).

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 agm077484160
data_agm077484160
_cell_length_a     7.51652
_cell_length_b     11.08573
_cell_length_c     14.20334
_cell_angle_alpha  121.81410
_cell_angle_beta   109.19287
_cell_angle_gamma  72.51302
_cell_volume       937.80028
_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 0.08900 0.83555 0.68914 1.00000
  Hg2 Hg 0.87937 0.32109 0.89899 1.00000
  Hg3 Hg 0.70834 0.12364 0.55256 1.00000
  Hg4 Hg 0.39329 0.88395 0.03387 1.00000
  Hg5 Hg 0.91100 0.16445 0.31086 1.00000
  Hg6 Hg 0.12063 0.67891 0.10101 1.00000
  Hg7 Hg 0.29166 0.87636 0.44744 1.00000
  Hg8 Hg 0.60671 0.11605 0.96613 1.00000
  Cl1 Cl 0.18078 0.67229 0.51944 1.00000
  Cl2 Cl 0.19086 0.35041 0.00679 1.00000
  Cl3 Cl 0.40171 0.13015 0.44059 1.00000
  Cl4 Cl 0.27951 0.66614 0.91802 1.00000
  Cl5 Cl 0.57907 0.28598 0.77713 1.00000
  Cl6 Cl 0.99545 0.98741 0.86199 1.00000
  Cl7 Cl 0.97432 0.88531 0.34367 1.00000
  Cl8 Cl 0.48608 0.10933 0.15866 1.00000
  Cl9 Cl 0.81922 0.32771 0.48056 1.00000
  Cl10 Cl 0.80914 0.64959 0.99321 1.00000
  Cl11 Cl 0.59829 0.86985 0.55941 1.00000
  Cl12 Cl 0.72049 0.33386 0.08198 1.00000
  Cl13 Cl 0.42093 0.71402 0.22287 1.00000
  Cl14 Cl 0.00455 0.01259 0.13801 1.00000
  Cl15 Cl 0.02568 0.11469 0.65633 1.00000
  Cl16 Cl 0.51392 0.89067 0.84134 1.00000
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