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Hg6H2Au

Alexandria ALEX

Alex-ID: agm005772229 · Space group: C2/c (#15)

Basic Information

Formula
Hg6H2Au
Alex-ID
agm005772229
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
427.90
ų
Cell a
8.4834
Å
Cell b
8.4185
Å
Cell c
8.4185
Å
α angle
83.87
°
β angle
121.30
°
γ angle
121.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg6H2Au
Hg
12.00 · 66.7%
H
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2394
eV/atom
Formation energy
0.2192
eV/atom
Corrected total energy
-19.8989
eV
Raw total energy
-19.8989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2419_spg15

Decomposition

Hg HgH4 Au

Computed at

2023-07-07 08:40:13.591689

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: agm005772229).

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 agm005772229
data_agm005772229
_cell_length_a     8.48343
_cell_length_b     8.41850
_cell_length_c     8.41850
_cell_angle_alpha  83.87469
_cell_angle_beta   121.29615
_cell_angle_gamma  121.29615
_cell_volume       427.89661
_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 0.51129 0.79128 0.45753 1.00000
  Hg2 Hg 0.98871 0.54247 0.20872 1.00000
  Hg3 Hg 0.48871 0.20872 0.54247 1.00000
  Hg4 Hg 0.01129 0.45753 0.79128 1.00000
  Hg5 Hg 0.99786 0.16376 0.47921 1.00000
  Hg6 Hg 0.50214 0.52079 0.83624 1.00000
  Hg7 Hg 0.00214 0.83624 0.52079 1.00000
  Hg8 Hg 0.49786 0.47921 0.16376 1.00000
  Hg9 Hg 0.35938 0.83599 0.05453 1.00000
  Hg10 Hg 0.14062 0.94547 0.16401 1.00000
  Hg11 Hg 0.64062 0.16401 0.94547 1.00000
  Hg12 Hg 0.85938 0.05453 0.83599 1.00000
  H1 H 0.00971 0.63595 0.58537 1.00000
  H2 H 0.49029 0.41463 0.36405 1.00000
  H3 H 0.99029 0.36405 0.41463 1.00000
  H4 H 0.50971 0.58537 0.63595 1.00000
  Au1 Au 0.25000 0.12473 0.87527 1.00000
  Au2 Au 0.75000 0.87527 0.12473 1.00000
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