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HgSO4

Alexandria ALEX

Alex-ID: agm078024254 · Space group: P3_121 (#152)

Alexandria Database API

Basic Information

Formula
HgSO4
Alex-ID
agm078024254
Elements
3
Sites
18
Space group
P3_121 (#152)
Crystal system
trigonal
Volume
284.78
ų
Cell a
5.0976
Å
Cell b
5.0976
Å
Cell c
12.6544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgSO4
Hg
3.00 · 16.7%
S
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5800
eV/atom
Corrected total energy
-101.4033
eV
Raw total energy
-90.9854
eV

Electronic Structure

Indirect band gap
2.5797
eV
Direct band gap
2.8256
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_78_spg152

Decomposition

HgSO4

Computed at

2025-01-09 21:28:09

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: agm078024254).

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 agm078024254
data_agm078024254
_cell_length_a     5.09762
_cell_length_b     5.09762
_cell_length_c     12.65437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       284.77825
_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 0.00000 0.62112 0.16667 1.00000
  Hg2 Hg 0.37888 0.37888 0.50000 1.00000
  Hg3 Hg 0.62112 0.00000 0.83333 1.00000
  S1 S 0.00000 0.51514 0.66667 1.00000
  S2 S 0.48486 0.48486 0.00000 1.00000
  S3 S 0.51514 0.00000 0.33333 1.00000
  O1 O 0.93976 0.63599 0.57061 1.00000
  O2 O 0.36401 0.30377 0.90395 1.00000
  O3 O 0.69623 0.06024 0.23728 1.00000
  O4 O 0.63599 0.93976 0.42939 1.00000
  O5 O 0.30377 0.36401 0.09605 1.00000
  O6 O 0.06024 0.69623 0.76272 1.00000
  O7 O 0.19749 0.72259 0.31710 1.00000
  O8 O 0.27741 0.47491 0.65044 1.00000
  O9 O 0.52509 0.80251 0.98377 1.00000
  O10 O 0.72259 0.19749 0.68290 1.00000
  O11 O 0.47491 0.27741 0.34956 1.00000
  O12 O 0.80251 0.52509 0.01623 1.00000
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