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HgCl3

Alexandria ALEX

Alex-ID: agm005495276 · Space group: I4/mmm (#139)

Basic Information

Formula
HgCl3
Alex-ID
agm005495276
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.16
ų
Cell a
13.7664
Å
Cell b
13.7664
Å
Cell c
13.7664
Å
α angle
163.71
°
β angle
163.71
°
γ angle
23.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgCl3
Hg
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4968
eV/atom
Formation energy
-0.3782
eV/atom
Corrected total energy
-11.2708
eV
Raw total energy
-11.2708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7082
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3_1066_spg139

Decomposition

HgCl4 HgCl2

Computed at

2023-03-21 02:11:02.483494

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: agm005495276).

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 agm005495276
data_agm005495276
_cell_length_a     13.76643
_cell_length_b     13.76643
_cell_length_c     13.76643
_cell_angle_alpha  163.71262
_cell_angle_beta   163.71262
_cell_angle_gamma  23.11275
_cell_volume       205.16375
_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 0.62659 0.62659 0.00000 1.00000
  Hg2 Hg 0.37341 0.37341 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.75000 0.25000 0.50000 1.00000
  Cl4 Cl 0.25000 0.75000 0.50000 1.00000
  Cl5 Cl 0.87452 0.87452 0.00000 1.00000
  Cl6 Cl 0.12548 0.12548 0.00000 1.00000
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