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HgCl2

Alexandria ALEX

Alex-ID: agm079644646 · Space group: R3 (#146)

Basic Information

Formula
HgCl2
Alex-ID
agm079644646
Elements
2
Sites
18
Space group
R3 (#146)
Crystal system
trigonal
Volume
791.69
ų
Cell a
9.5630
Å
Cell b
10.2812
Å
Cell c
10.2862
Å
α angle
110.90
°
β angle
107.92
°
γ angle
108.14
°

Composition

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

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.9428
eV/atom
Corrected total energy
-34.1818
eV
Raw total energy
-34.1818
eV

Electronic Structure

Indirect band gap
3.0743
eV
Direct band gap
3.1235
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2167_spg199

Decomposition

HgCl2

Computed at

2025-02-26 06:38:48

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: agm079644646).

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 agm079644646
data_agm079644646
_cell_length_a     9.56302
_cell_length_b     10.28116
_cell_length_c     10.28618
_cell_angle_alpha  110.89912
_cell_angle_beta   107.92058
_cell_angle_gamma  108.13890
_cell_volume       791.68550
_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 0.64760 0.13385 0.98888 1.00000
  Hg2 Hg 0.16065 0.22153 0.37977 1.00000
  Hg3 Hg 0.28123 0.62067 0.34222 1.00000
  Hg4 Hg 0.15972 0.01134 0.64546 1.00000
  Hg5 Hg 0.01426 0.35549 0.86639 1.00000
  Hg6 Hg 0.43817 0.65757 0.77762 1.00000
  Cl1 Cl 0.26305 0.97967 0.46502 1.00000
  Cl2 Cl 0.99287 0.49606 0.18761 1.00000
  Cl3 Cl 0.51008 0.28119 0.97422 1.00000
  Cl4 Cl 0.30401 0.27720 0.24692 1.00000
  Cl5 Cl 0.30440 0.81234 0.80789 1.00000
  Cl6 Cl 0.29783 0.53590 0.01487 1.00000
  Cl7 Cl 0.55711 0.75320 0.53013 1.00000
  Cl8 Cl 0.03622 0.02635 0.80726 1.00000
  Cl9 Cl 0.52566 0.46903 0.72189 1.00000
  Cl10 Cl 0.72931 0.19349 0.71962 1.00000
  Cl11 Cl 0.99619 0.19048 0.50398 1.00000
  Cl12 Cl 0.78166 0.98464 0.02024 1.00000
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