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K5HgCl8

Alexandria ALEX

Alex-ID: agm006110366 · Space group: I-4 (#82)

Basic Information

Formula
K5HgCl8
Alex-ID
agm006110366
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
431.37
ų
Cell a
8.2598
Å
Cell b
8.2598
Å
Cell c
8.2598
Å
α angle
112.02
°
β angle
104.48
°
γ angle
112.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5HgCl8
K
5.00 · 35.7%
Hg
1.00 · 7.1%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-1.7777
eV/atom
Corrected total energy
-40.7900
eV
Raw total energy
-40.7900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4456
Total magnetisation
1.1743
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

K2HgCl4 KCl3 KCl

Computed at

2023-08-11 02:23:00.713035

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: agm006110366).

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 agm006110366
data_agm006110366
_cell_length_a     8.25985
_cell_length_b     8.25985
_cell_length_c     8.25985
_cell_angle_alpha  112.02184
_cell_angle_beta   104.48227
_cell_angle_gamma  112.02183
_cell_volume       431.36670
_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
  K1 K 0.01786 0.40305 0.15227 1.00000
  K2 K 0.84773 0.86560 0.25079 1.00000
  K3 K 0.74921 0.59695 0.61481 1.00000
  K4 K 0.50000 0.00000 0.50000 1.00000
  K5 K 0.38519 0.13440 0.98214 1.00000
  Hg1 Hg 0.25000 0.50000 0.75000 1.00000
  Cl1 Cl 0.15426 0.71826 0.97259 1.00000
  Cl2 Cl 0.02741 0.18167 0.74567 1.00000
  Cl3 Cl 0.74117 0.22043 0.32907 1.00000
  Cl4 Cl 0.67093 0.41210 0.89136 1.00000
  Cl5 Cl 0.47926 0.58790 0.25883 1.00000
  Cl6 Cl 0.56400 0.81833 0.84574 1.00000
  Cl7 Cl 0.25433 0.28174 0.43600 1.00000
  Cl8 Cl 0.10864 0.77957 0.52074 1.00000
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