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HgCl

Alexandria ALEX

Alex-ID: agm005472485 · Space group: Cm (#8)

Basic Information

Formula
HgCl
Alex-ID
agm005472485
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
179.90
ų
Cell a
6.7078
Å
Cell b
6.7078
Å
Cell c
8.0898
Å
α angle
64.49
°
β angle
64.49
°
γ angle
33.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgCl
Hg
3.00 · 50.0%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2074
eV/atom
Formation energy
-0.6015
eV/atom
Corrected total energy
-8.4534
eV
Raw total energy
-8.4534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1700_spg8

Decomposition

HgCl

Computed at

2023-03-19 09:16:57.008349

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: agm005472485).

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 agm005472485
data_agm005472485
_cell_length_a     6.70783
_cell_length_b     6.70783
_cell_length_c     8.08978
_cell_angle_alpha  64.48582
_cell_angle_beta   64.48582
_cell_angle_gamma  33.60085
_cell_volume       179.89669
_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 0.00187 0.00187 0.03583 1.00000
  Hg2 Hg 0.94968 0.94968 0.45342 1.00000
  Hg3 Hg 0.26804 0.26804 0.50150 1.00000
  Cl1 Cl 0.36030 0.36030 0.05067 1.00000
  Cl2 Cl 0.65546 0.65546 0.95017 1.00000
  Cl3 Cl 0.59798 0.59798 0.50841 1.00000
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