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K2HgHCl4

Alexandria ALEX

Alex-ID: agm005244380 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
K2HgHCl4
Alex-ID
agm005244380
Elements
4
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
426.74
ų
Cell a
4.5427
Å
Cell b
7.8363
Å
Cell c
11.9876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HgHCl4
K
4.00 · 25.0%
Hg
2.00 · 12.5%
H
2.00 · 12.5%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3244
eV/atom
Formation energy
-1.2374
eV/atom
Corrected total energy
-41.4391
eV
Raw total energy
-41.4391
eV

Electronic Structure

Indirect band gap
1.8512
eV
Direct band gap
2.0947
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9134
μB

Additional Information

Prototype ID

ABC2D4_251_spg55

Decomposition

HgCl KHCl2 KCl

Computed at

2023-05-07 03:13:46.898884

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: agm005244380).

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 agm005244380
data_agm005244380
_cell_length_a     4.54274
_cell_length_b     7.83629
_cell_length_c     11.98757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.73641
_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 0.00000 0.09277 0.31927 1.00000
  K2 K 0.00000 0.90723 0.68073 1.00000
  K3 K 0.00000 0.40723 0.81927 1.00000
  K4 K 0.00000 0.59277 0.18073 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.22833 0.05870 1.00000
  Cl2 Cl 0.00000 0.77167 0.94130 1.00000
  Cl3 Cl 0.00000 0.27167 0.55870 1.00000
  Cl4 Cl 0.00000 0.72833 0.44130 1.00000
  Cl5 Cl 0.50000 0.38007 0.30869 1.00000
  Cl6 Cl 0.50000 0.61993 0.69131 1.00000
  Cl7 Cl 0.50000 0.11993 0.80869 1.00000
  Cl8 Cl 0.50000 0.88007 0.19131 1.00000
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