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HgCl5

Alexandria ALEX

Alex-ID: agm005481308 · Space group: P-62m (#189)

Basic Information

Formula
HgCl5
Alex-ID
agm005481308
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
158.96
ų
Cell a
6.9859
Å
Cell b
6.9859
Å
Cell c
3.7610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgCl5
Hg
1.00 · 16.7%
Cl
5.00 · 83.3%

Energy & Stability

Energy above hull
0.5021
eV/atom
Formation energy
-0.2347
eV/atom
Corrected total energy
-8.0385
eV
Raw total energy
-8.0384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0212
Total magnetisation
3.0643
μB

Additional Information

Prototype ID

AB5_46_spg189

Decomposition

HgCl4 Hg2Cl13

Computed at

2023-03-19 08:35:21.066179

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: agm005481308).

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 agm005481308
data_agm005481308
_cell_length_a     6.98592
_cell_length_b     6.98592
_cell_length_c     3.76104
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       158.95947
_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 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.71783 0.00000 0.00000 1.00000
  Cl2 Cl 0.28217 0.28217 0.00000 1.00000
  Cl3 Cl 0.00000 0.71783 0.00000 1.00000
  Cl4 Cl 0.66667 0.33333 0.50000 1.00000
  Cl5 Cl 0.33333 0.66667 0.50000 1.00000
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