Navigation

HEAS Data Platform · Materials Science Database

K2HgS4

Alexandria ALEX

Alex-ID: agm005227847 · Space group: C2/c (#15)

Basic Information

Formula
K2HgS4
Alex-ID
agm005227847
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
421.09
ų
Cell a
6.0067
Å
Cell b
6.0067
Å
Cell c
12.2555
Å
α angle
77.39
°
β angle
77.39
°
γ angle
86.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HgS4
K
4.00 · 28.6%
Hg
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-0.9011
eV/atom
Corrected total energy
-50.7650
eV
Raw total energy
-45.4573
eV

Electronic Structure

Indirect band gap
0.9964
eV
Direct band gap
1.0504
eV
DOS at Fermi level
-0.0283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_604_spg15

Decomposition

K2HgS2 KS3 K2Hg6S7

Computed at

2023-05-06 21:40:39.591080

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: agm005227847).

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 agm005227847
data_agm005227847
_cell_length_a     6.00673
_cell_length_b     6.00673
_cell_length_c     12.25546
_cell_angle_alpha  77.38879
_cell_angle_beta   77.38879
_cell_angle_gamma  86.72421
_cell_volume       421.08647
_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 0.72361 0.23938 0.94985 1.00000
  K2 K 0.76062 0.27639 0.55015 1.00000
  K3 K 0.27639 0.76062 0.05015 1.00000
  K4 K 0.23938 0.72361 0.44985 1.00000
  Hg1 Hg 0.77348 0.22652 0.25000 1.00000
  Hg2 Hg 0.22652 0.77348 0.75000 1.00000
  S1 S 0.76220 0.66415 0.10707 1.00000
  S2 S 0.33585 0.23780 0.39293 1.00000
  S3 S 0.23780 0.33585 0.89293 1.00000
  S4 S 0.66415 0.76220 0.60707 1.00000
  S5 S 0.10678 0.41219 0.29671 1.00000
  S6 S 0.58781 0.89322 0.20329 1.00000
  S7 S 0.89322 0.58781 0.70329 1.00000
  S8 S 0.41219 0.10678 0.79671 1.00000
Get direct link