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HgS4Cl

Alexandria ALEX

Alex-ID: agm005752507 · Space group: C2/c (#15)

Basic Information

Formula
HgS4Cl
Alex-ID
agm005752507
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
382.20
ų
Cell a
6.8365
Å
Cell b
5.0000
Å
Cell c
13.5279
Å
α angle
79.43
°
β angle
95.65
°
γ angle
122.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgS4Cl
Hg
2.00 · 16.7%
S
8.00 · 66.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-0.5393
eV/atom
Corrected total energy
-42.7204
eV
Raw total energy
-37.4127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
4.2403
Total magnetisation
1.2909
μB

Additional Information

Prototype ID

ABC4_3529_spg15

Decomposition

HgS9 HgCl2 Hg3(SCl)2

Computed at

2023-07-31 10:53:48.520025

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: agm005752507).

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 agm005752507
data_agm005752507
_cell_length_a     6.83654
_cell_length_b     5.00004
_cell_length_c     13.52791
_cell_angle_alpha  79.42877
_cell_angle_beta   95.64865
_cell_angle_gamma  122.77589
_cell_volume       382.20461
_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
  Hg1 Hg 0.24966 0.05123 0.89902 1.00000
  Hg2 Hg 0.75034 0.94877 0.10098 1.00000
  S1 S 0.68612 0.32003 0.89825 1.00000
  S2 S 0.81303 0.78337 0.89827 1.00000
  S3 S 0.62306 0.99405 0.55967 1.00000
  S4 S 0.37694 0.00595 0.44033 1.00000
  S5 S 0.12273 0.55629 0.43967 1.00000
  S6 S 0.18697 0.21663 0.10173 1.00000
  S7 S 0.87727 0.44371 0.56033 1.00000
  S8 S 0.31388 0.67997 0.10175 1.00000
  Cl1 Cl 0.75032 0.40465 0.18926 1.00000
  Cl2 Cl 0.24968 0.59535 0.81074 1.00000
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