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HgCl2

Alexandria ALEX

Alex-ID: agm070939742 · Space group: P2_1/c (#14)

Basic Information

Formula
HgCl2
Alex-ID
agm070939742
Elements
2
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
392.53
ų
Cell a
6.8139
Å
Cell b
7.1403
Å
Cell c
8.3120
Å
α angle
90.19
°
β angle
103.91
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgCl2
Hg
4.00 · 33.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.9794
eV/atom
Corrected total energy
-23.2276
eV
Raw total energy
-23.2276
eV

Electronic Structure

Indirect band gap
2.8245
eV
Direct band gap
2.8463
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3304_spg15

Decomposition

HgCl2

Computed at

2024-12-08 06:26:29

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: agm070939742).

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 agm070939742
data_agm070939742
_cell_length_a     6.81386
_cell_length_b     7.14031
_cell_length_c     8.31200
_cell_angle_alpha  90.18987
_cell_angle_beta   103.91481
_cell_angle_gamma  90.03311
_cell_volume       392.53460
_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 0.99988 0.49996 0.49961 1.00000
  Hg2 Hg 0.99985 0.49995 0.99976 1.00000
  Hg3 Hg 0.50014 0.00006 0.00030 1.00000
  Hg4 Hg 0.50017 0.99997 0.50035 1.00000
  Cl1 Cl 0.24180 0.61515 0.36783 1.00000
  Cl2 Cl 0.75788 0.38477 0.13141 1.00000
  Cl3 Cl 0.74152 0.88442 0.86786 1.00000
  Cl4 Cl 0.25871 0.11571 0.63275 1.00000
  Cl5 Cl 0.24175 0.61522 0.86808 1.00000
  Cl6 Cl 0.75795 0.38481 0.63142 1.00000
  Cl7 Cl 0.25881 0.11575 0.13278 1.00000
  Cl8 Cl 0.74153 0.88422 0.36787 1.00000
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