Navigation

HEAS Data Platform · Materials Science Database

HgCl2

Alexandria ALEX

Alex-ID: agm073315337 · Space group: P1 (#1)

Basic Information

Formula
HgCl2
Alex-ID
agm073315337
Elements
2
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
643.02
ų
Cell a
7.1701
Å
Cell b
7.4772
Å
Cell c
12.5120
Å
α angle
91.21
°
β angle
76.66
°
γ angle
80.75
°

Composition

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

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.9591
eV/atom
Corrected total energy
-34.4748
eV
Raw total energy
-34.4748
eV

Electronic Structure

Indirect band gap
2.8211
eV
Direct band gap
2.8606
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9101_spg1

Decomposition

HgCl2

Computed at

2025-01-25 12:38:53

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: agm073315337).

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 agm073315337
data_agm073315337
_cell_length_a     7.17011
_cell_length_b     7.47724
_cell_length_c     12.51199
_cell_angle_alpha  91.20577
_cell_angle_beta   76.65871
_cell_angle_gamma  80.74651
_cell_volume       643.02226
_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 0.46377 0.74668 0.92044 1.00000
  Hg2 Hg 0.53115 0.24469 0.59695 1.00000
  Hg3 Hg 0.01160 0.00237 0.32572 1.00000
  Hg4 Hg 0.42558 0.27101 0.05984 1.00000
  Hg5 Hg 0.01946 0.99297 0.68291 1.00000
  Hg6 Hg 0.52571 0.75189 0.39806 1.00000
  Cl1 Cl 0.21149 0.71622 0.28692 1.00000
  Cl2 Cl 0.17845 0.09765 0.08422 1.00000
  Cl3 Cl 0.21927 0.08598 0.78867 1.00000
  Cl4 Cl 0.84361 0.29577 0.38256 1.00000
  Cl5 Cl 0.83438 0.87225 0.57607 1.00000
  Cl6 Cl 0.66948 0.44135 0.05220 1.00000
  Cl7 Cl 0.71219 0.33960 0.71524 1.00000
  Cl8 Cl 0.37903 0.64754 0.56664 1.00000
  Cl9 Cl 0.22502 0.56968 0.92577 1.00000
  Cl10 Cl 0.70250 0.92648 0.91325 1.00000
  Cl11 Cl 0.71336 0.84808 0.23820 1.00000
  Cl12 Cl 0.33395 0.14980 0.48633 1.00000
Get direct link