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Hg4SbO6

Alexandria ALEX

Alex-ID: agm005508435 · Space group: C2/m (#12)

Basic Information

Formula
Hg4SbO6
Alex-ID
agm005508435
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.66
ų
Cell a
8.6478
Å
Cell b
8.6478
Å
Cell c
4.8542
Å
α angle
74.18
°
β angle
74.18
°
γ angle
133.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4SbO6
Hg
4.00 · 36.4%
Sb
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2977
eV/atom
Formation energy
-0.7140
eV/atom
Corrected total energy
-43.1691
eV
Raw total energy
-38.9553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1754
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C6_170_spg8

Decomposition

HgSbO3 HgO

Computed at

2023-03-15 10:42:08.033370

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: agm005508435).

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 agm005508435
data_agm005508435
_cell_length_a     8.64780
_cell_length_b     8.64780
_cell_length_c     4.85424
_cell_angle_alpha  74.18213
_cell_angle_beta   74.18213
_cell_angle_gamma  133.76854
_cell_volume       188.66402
_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 0.07225 0.62939 0.94398 1.00000
  Hg2 Hg 0.24479 0.45678 0.94434 1.00000
  Hg3 Hg 0.45678 0.24479 0.94434 1.00000
  Hg4 Hg 0.62939 0.07225 0.94398 1.00000
  Sb1 Sb 0.85083 0.85083 0.94439 1.00000
  O1 O 0.16254 0.95318 0.91065 1.00000
  O2 O 0.10804 0.10804 0.38677 1.00000
  O3 O 0.95318 0.16254 0.91065 1.00000
  O4 O 0.74790 0.53858 0.97903 1.00000
  O5 O 0.53858 0.74790 0.97903 1.00000
  O6 O 0.59372 0.59372 0.50204 1.00000
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