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HgCl2

Alexandria ALEX

Alex-ID: agm073336724 · Space group: C2/m (#12)

Basic Information

Formula
HgCl2
Alex-ID
agm073336724
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.39
ų
Cell a
6.7027
Å
Cell b
7.9766
Å
Cell c
7.1000
Å
α angle
114.26
°
β angle
77.04
°
γ angle
114.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgCl2
Hg
3.00 · 33.3%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.9837
eV/atom
Corrected total energy
-17.4593
eV
Raw total energy
-17.4593
eV

Electronic Structure

Indirect band gap
3.0500
eV
Direct band gap
3.1285
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_764_spg8

Decomposition

HgCl2

Computed at

2024-12-23 03:34:49

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: agm073336724).

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 agm073336724
data_agm073336724
_cell_length_a     6.70274
_cell_length_b     7.97659
_cell_length_c     7.09997
_cell_angle_alpha  114.25700
_cell_angle_beta   77.03706
_cell_angle_gamma  114.86616
_cell_volume       313.39053
_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 0.33353 0.00018 0.99979 1.00000
  Hg2 Hg 0.00020 0.33364 0.00049 1.00000
  Hg3 Hg 0.66625 0.66610 0.99971 1.00000
  Cl1 Cl 0.58866 0.07818 0.23014 1.00000
  Cl2 Cl 0.25554 0.41268 0.23123 1.00000
  Cl3 Cl 0.92233 0.74564 0.23001 1.00000
  Cl4 Cl 0.74473 0.25466 0.76985 1.00000
  Cl5 Cl 0.07813 0.92199 0.76963 1.00000
  Cl6 Cl 0.41065 0.58690 0.76917 1.00000
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