Hg(SO3)3

Alexandria ALEX

Alex-ID: agm006013231 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula

Hg(SO3)3

Alex-ID

agm006013231

Elements

Sites

Space group

C222_1 (#20)

Crystal system

orthorhombic

Volume

548.76

Å³

Cell a

8.8222

Cell b

8.8222

Cell c

7.1434

α angle

90.00

β angle

90.00

γ angle

99.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hg(SO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1166

eV/atom

Formation energy

-1.5739

eV/atom

Corrected total energy

-155.6554

Raw total energy

-139.0334

Electronic Structure

Indirect band gap

1.6156

Direct band gap

1.6191

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_391_spg20

Decomposition

HgS2O7 SO2

Computed at

2023-08-10 09:13:05.207978

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: agm006013231).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006013231
data_agm006013231
_cell_length_a     8.82221
_cell_length_b     8.82221
_cell_length_c     7.14339
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99998
_cell_angle_gamma  99.24099
_cell_volume       548.76466
_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 0.53896 0.53896 0.00000 1.00000
  Hg2 Hg 0.46104 0.46104 0.50000 1.00000
  S1 S 0.23513 0.86062 0.06259 1.00000
  S2 S 0.76487 0.13938 0.56259 1.00000
  S3 S 0.86062 0.23513 0.93741 1.00000
  S4 S 0.13938 0.76487 0.43741 1.00000
  S5 S 0.17586 0.17586 1.00000 1.00000
  S6 S 0.82414 0.82414 0.50000 1.00000
  O1 O 0.16386 0.99170 0.94224 1.00000
  O2 O 0.83614 0.00830 0.44224 1.00000
  O3 O 0.99170 0.16386 0.05776 1.00000
  O4 O 0.00830 0.83614 0.55776 1.00000
  O5 O 0.20610 0.25745 0.82962 1.00000
  O6 O 0.79390 0.74255 0.32962 1.00000
  O7 O 0.25745 0.20610 0.17038 1.00000
  O8 O 0.74255 0.79390 0.67038 1.00000
  O9 O 0.08729 0.60905 0.38957 1.00000
  O10 O 0.91271 0.39095 0.88957 1.00000
  O11 O 0.60905 0.08729 0.61043 1.00000
  O12 O 0.39095 0.91271 0.11043 1.00000
  O13 O 0.27806 0.81907 0.53380 1.00000
  O14 O 0.72194 0.18093 0.03380 1.00000
  O15 O 0.81907 0.27806 0.46620 1.00000
  O16 O 0.18093 0.72194 0.96620 1.00000
  O17 O 0.12617 0.87383 0.25000 1.00000
  O18 O 0.87383 0.12617 0.75000 1.00000

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