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K8Hg4S

Alexandria ALEX

Alex-ID: agm097874972 · Space group: Pm (#6)

Basic Information

Formula
K8Hg4S
Alex-ID
agm097874972
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
605.36
ų
Cell a
4.6163
Å
Cell b
11.3814
Å
Cell c
14.7206
Å
α angle
128.49
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Hg4S
K
8.00 · 61.5%
Hg
4.00 · 30.8%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.3633
eV/atom
Corrected total energy
-19.1115
eV
Raw total energy
-18.4481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0987
eV
DOS at Fermi level
5.0534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1399_spg6

Decomposition

K5Hg3 KHg K2S

Computed at

2025-06-19 16:50:28

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: agm097874972).

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 agm097874972
data_agm097874972
_cell_length_a     4.61634
_cell_length_b     11.38135
_cell_length_c     14.72056
_cell_angle_alpha  128.49126
_cell_angle_beta   90.01361
_cell_angle_gamma  89.98965
_cell_volume       605.35850
_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 0.80748 0.22910 0.47941 1.00000
  K2 K 0.80757 0.06853 0.75809 1.00000
  K3 K 0.80764 0.72056 0.34413 1.00000
  K4 K 0.80771 0.83816 0.88181 1.00000
  K5 K 0.30804 0.25330 0.07532 1.00000
  K6 K 0.30742 0.42481 0.80644 1.00000
  K7 K 0.30761 0.82695 0.16250 1.00000
  K8 K 0.30777 0.65703 0.57913 1.00000
  Hg1 Hg 0.80767 0.08840 0.18699 1.00000
  Hg2 Hg 0.30765 0.03095 0.52770 1.00000
  Hg3 Hg 0.80796 0.49290 0.02952 1.00000
  Hg4 Hg 0.80782 0.41560 0.34769 1.00000
  S1 S 0.30767 0.95371 0.82126 1.00000
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