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K3HgCl6

Alexandria ALEX

Alex-ID: agm003573166 · Space group: R-3 (#148)

Basic Information

Formula
K3HgCl6
Alex-ID
agm003573166
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
688.40
ų
Cell a
8.8312
Å
Cell b
8.8312
Å
Cell c
8.8312
Å
α angle
91.03
°
β angle
91.03
°
γ angle
91.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3HgCl6
K
6.00 · 30.0%
Hg
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-1.6314
eV/atom
Corrected total energy
-55.0095
eV
Raw total energy
-55.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
12.9910
Total magnetisation
2.2134
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

K2HgCl4 KCl3 KCl

Computed at

2022-03-28 18:52:01.508020

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: agm003573166).

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 agm003573166
data_agm003573166
_cell_length_a     8.83116
_cell_length_b     8.83116
_cell_length_c     8.83116
_cell_angle_alpha  91.03368
_cell_angle_beta   91.03368
_cell_angle_gamma  91.03368
_cell_volume       688.39691
_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 0.43087 0.91888 0.75340 1.00000
  K2 K 0.91888 0.75340 0.43087 1.00000
  K3 K 0.24660 0.56913 0.08112 1.00000
  K4 K 0.75340 0.43087 0.91888 1.00000
  K5 K 0.08112 0.24660 0.56913 1.00000
  K6 K 0.56913 0.08112 0.24660 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.28131 0.93223 0.07790 1.00000
  Cl2 Cl 0.06777 0.92210 0.71869 1.00000
  Cl3 Cl 0.56480 0.78923 0.45317 1.00000
  Cl4 Cl 0.92210 0.71869 0.06777 1.00000
  Cl5 Cl 0.45317 0.56480 0.78923 1.00000
  Cl6 Cl 0.21077 0.54683 0.43520 1.00000
  Cl7 Cl 0.78923 0.45317 0.56480 1.00000
  Cl8 Cl 0.54683 0.43520 0.21077 1.00000
  Cl9 Cl 0.07790 0.28131 0.93223 1.00000
  Cl10 Cl 0.43520 0.21077 0.54683 1.00000
  Cl11 Cl 0.93223 0.07790 0.28131 1.00000
  Cl12 Cl 0.71869 0.06777 0.92210 1.00000
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