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Hg(HS3)2

Alexandria ALEX

Alex-ID: agm005677809 · Space group: P2_1/c (#14)

Basic Information

Formula
Hg(HS3)2
Alex-ID
agm005677809
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
448.95
ų
Cell a
6.5282
Å
Cell b
15.0794
Å
Cell c
4.8475
Å
α angle
90.00
°
β angle
70.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(HS3)2
Hg
2.00 · 11.1%
H
4.00 · 22.2%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.4775
eV/atom
Corrected total energy
-71.8047
eV
Raw total energy
-63.8432
eV

Electronic Structure

Indirect band gap
2.1587
eV
Direct band gap
2.1587
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2483_spg14

Decomposition

HgS9 H2S HgS

Computed at

2023-07-07 09:56:01.995327

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: agm005677809).

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 agm005677809
data_agm005677809
_cell_length_a     6.52818
_cell_length_b     15.07944
_cell_length_c     4.84749
_cell_angle_alpha  90.00002
_cell_angle_beta   70.18939
_cell_angle_gamma  90.00005
_cell_volume       448.95144
_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 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  H1 H 0.12762 0.44588 0.58391 1.00000
  H2 H 0.37238 0.94588 0.91609 1.00000
  H3 H 0.62762 0.05412 0.08391 1.00000
  H4 H 0.87238 0.55412 0.41609 1.00000
  S1 S 0.65632 0.89157 0.15498 1.00000
  S2 S 0.88316 0.63500 0.53926 1.00000
  S3 S 0.93118 0.86779 0.80184 1.00000
  S4 S 0.56882 0.36779 0.69816 1.00000
  S5 S 0.61684 0.13500 0.96074 1.00000
  S6 S 0.84368 0.39157 0.34502 1.00000
  S7 S 0.34368 0.10843 0.84502 1.00000
  S8 S 0.11684 0.36500 0.46074 1.00000
  S9 S 0.06882 0.13221 0.19816 1.00000
  S10 S 0.43118 0.63221 0.30184 1.00000
  S11 S 0.38316 0.86500 0.03926 1.00000
  S12 S 0.15632 0.60843 0.65498 1.00000
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