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Hg8AuO6

Alexandria ALEX

Alex-ID: agm003699786 · Space group: R-3 (#148)

Basic Information

Formula
Hg8AuO6
Alex-ID
agm003699786
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
270.02
ų
Cell a
6.4836
Å
Cell b
6.4836
Å
Cell c
6.4836
Å
α angle
94.39
°
β angle
94.39
°
γ angle
94.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg8AuO6
Hg
8.00 · 53.3%
Au
1.00 · 6.7%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
-0.3448
eV/atom
Corrected total energy
-41.0863
eV
Raw total energy
-36.8726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_65_spg148

Decomposition

Hg Au HgO

Computed at

2022-04-13 13:11:42.663734

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: agm003699786).

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 agm003699786
data_agm003699786
_cell_length_a     6.48358
_cell_length_b     6.48358
_cell_length_c     6.48358
_cell_angle_alpha  94.39021
_cell_angle_beta   94.39021
_cell_angle_gamma  94.39021
_cell_volume       270.01889
_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 0.71585 0.71585 0.71585 1.00000
  Hg2 Hg 0.28415 0.28415 0.28415 1.00000
  Hg3 Hg 0.61722 0.83835 0.15733 1.00000
  Hg4 Hg 0.83835 0.15733 0.61722 1.00000
  Hg5 Hg 0.15733 0.61722 0.83835 1.00000
  Hg6 Hg 0.38278 0.16165 0.84267 1.00000
  Hg7 Hg 0.16165 0.84267 0.38278 1.00000
  Hg8 Hg 0.84267 0.38278 0.16165 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  O1 O 0.67048 0.38342 0.83906 1.00000
  O2 O 0.38342 0.83906 0.67048 1.00000
  O3 O 0.83906 0.67048 0.38342 1.00000
  O4 O 0.32952 0.61658 0.16094 1.00000
  O5 O 0.61658 0.16094 0.32952 1.00000
  O6 O 0.16094 0.32952 0.61658 1.00000
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