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Hg5SO8

Alexandria ALEX

Alex-ID: agm006089494 · Space group: I-4 (#82)

Basic Information

Formula
Hg5SO8
Alex-ID
agm006089494
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
273.66
ų
Cell a
7.2277
Å
Cell b
7.2277
Å
Cell c
7.2277
Å
α angle
102.18
°
β angle
102.18
°
γ angle
125.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5SO8
Hg
5.00 · 35.7%
S
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.9900
eV/atom
Corrected total energy
-59.4576
eV
Raw total energy
-53.1759
eV

Electronic Structure

Indirect band gap
0.6607
eV
Direct band gap
0.7622
eV
DOS at Fermi level
-0.9087
Total magnetisation
-0.1527
μB

Additional Information

Prototype ID

AB5C8_88_spg82

Decomposition

Hg3SO6 HgO

Computed at

2023-08-11 05:53:58.947127

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: agm006089494).

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 agm006089494
data_agm006089494
_cell_length_a     7.22769
_cell_length_b     7.22769
_cell_length_c     7.22769
_cell_angle_alpha  102.17710
_cell_angle_beta   102.17709
_cell_angle_gamma  125.31925
_cell_volume       273.66274
_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 0.89014 0.37930 0.99494 1.00000
  Hg2 Hg 0.62070 0.61564 0.51084 1.00000
  Hg3 Hg 0.38436 0.89520 0.00506 1.00000
  Hg4 Hg 0.50000 0.50000 0.00000 1.00000
  Hg5 Hg 0.10480 0.10986 0.48916 1.00000
  S1 S 0.25000 0.75000 0.50000 1.00000
  O1 O 0.24197 0.85430 0.34213 1.00000
  O2 O 0.14570 0.48783 0.38767 1.00000
  O3 O 0.72311 0.81576 0.32765 1.00000
  O4 O 0.18424 0.51189 0.90735 1.00000
  O5 O 0.60454 0.27689 0.09265 1.00000
  O6 O 0.10016 0.75803 0.61233 1.00000
  O7 O 0.51217 0.89984 0.65787 1.00000
  O8 O 0.48811 0.39546 0.67235 1.00000
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