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Hg2Cl

Alexandria ALEX

Alex-ID: agm005466490 · Space group: I4/mcm (#140)

Basic Information

Formula
Hg2Cl
Alex-ID
agm005466490
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
164.96
ų
Cell a
6.3901
Å
Cell b
6.3901
Å
Cell c
6.3901
Å
α angle
125.99
°
β angle
125.99
°
γ angle
79.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Cl
Hg
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
-0.3342
eV/atom
Corrected total energy
-5.9568
eV
Raw total energy
-5.9568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

HgCl Hg

Computed at

2023-03-19 08:51:17.428829

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: agm005466490).

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 agm005466490
data_agm005466490
_cell_length_a     6.39011
_cell_length_b     6.39011
_cell_length_c     6.39011
_cell_angle_alpha  125.98970
_cell_angle_beta   125.98970
_cell_angle_gamma  79.90507
_cell_volume       164.96327
_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 0.82121 0.32121 0.14242 1.00000
  Hg2 Hg 0.17879 0.67879 0.85758 1.00000
  Hg3 Hg 0.32121 0.17879 0.50000 1.00000
  Hg4 Hg 0.67879 0.82121 0.50000 1.00000
  Cl1 Cl 0.75000 0.75000 0.00000 1.00000
  Cl2 Cl 0.25000 0.25000 0.00000 1.00000
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