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HgH2S2O7

Alexandria ALEX

Alex-ID: agm004589342 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
HgH2S2O7
Alex-ID
agm004589342
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
196.04
ų
Cell a
4.5377
Å
Cell b
4.5377
Å
Cell c
11.3019
Å
α angle
78.42
°
β angle
78.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgH2S2O7
Hg
1.00 · 8.3%
H
2.00 · 16.7%
S
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2775
eV/atom
Formation energy
-1.3349
eV/atom
Corrected total energy
-65.8216
eV
Raw total energy
-59.5787
eV

Electronic Structure

Indirect band gap
2.7444
eV
Direct band gap
3.5469
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_170_spg155

Decomposition

H2SO4 Hg2SO4 SO2

Computed at

2022-06-25 12:45:28.969876

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: agm004589342).

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 agm004589342
data_agm004589342
_cell_length_a     4.53766
_cell_length_b     4.53766
_cell_length_c     11.30195
_cell_angle_alpha  78.41937
_cell_angle_beta   78.41937
_cell_angle_gamma  60.00000
_cell_volume       196.04453
_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 0.50000 1.00000
  H1 H 0.72561 0.72561 0.82318 1.00000
  H2 H 0.27439 0.27439 0.17682 1.00000
  S1 S 0.95104 0.95104 0.14688 1.00000
  S2 S 0.04896 0.04896 0.85312 1.00000
  O1 O 0.22507 0.98556 0.18083 1.00000
  O2 O 0.60854 0.22507 0.18083 1.00000
  O3 O 0.98556 0.60854 0.18083 1.00000
  O4 O 0.39146 0.01444 0.81917 1.00000
  O5 O 0.77493 0.39146 0.81917 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.01444 0.77493 0.81917 1.00000
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