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K2GaHgCl6

Alexandria ALEX

Alex-ID: agm005506209 · Space group: Fm-3m (#225)

Basic Information

Formula
K2GaHgCl6
Alex-ID
agm005506209
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
286.50
ų
Cell a
7.3997
Å
Cell b
7.3997
Å
Cell c
7.3997
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2GaHgCl6
K
2.00 · 20.0%
Ga
1.00 · 10.0%
Hg
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-1.5929
eV/atom
Corrected total energy
-29.0472
eV
Raw total energy
-29.0472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

KGaCl4 KCl HgCl

Computed at

2023-03-20 05:05:03.969476

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: agm005506209).

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 agm005506209
data_agm005506209
_cell_length_a     7.39968
_cell_length_b     7.39968
_cell_length_c     7.39968
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       286.49948
_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 0.75000 0.75000 0.75000 1.00000
  K2 K 0.25000 0.25000 0.25000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.23213 0.76787 0.23213 1.00000
  Cl2 Cl 0.76787 0.23213 0.23213 1.00000
  Cl3 Cl 0.76787 0.23213 0.76787 1.00000
  Cl4 Cl 0.23213 0.23213 0.76787 1.00000
  Cl5 Cl 0.76787 0.76787 0.23213 1.00000
  Cl6 Cl 0.23213 0.76787 0.76787 1.00000
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