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Hg8Au2I

Alexandria ALEX

Alex-ID: agm005932166 · Space group: Cm (#8)

Basic Information

Formula
Hg8Au2I
Alex-ID
agm005932166
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
304.97
ų
Cell a
7.2428
Å
Cell b
6.9973
Å
Cell c
6.9973
Å
α angle
118.17
°
β angle
83.52
°
γ angle
83.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg8Au2I
I
1.00 · 9.1%
Au
2.00 · 18.2%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-10.5024
eV
Raw total energy
-10.5024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1760_spg8

Decomposition

Hg Au HgI

Computed at

2023-10-20 04:13:18.970205

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: agm005932166).

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 agm005932166
data_agm005932166
_cell_length_a     7.24277
_cell_length_b     6.99733
_cell_length_c     6.99733
_cell_angle_alpha  118.17243
_cell_angle_beta   83.51828
_cell_angle_gamma  83.51828
_cell_volume       304.97303
_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
  I1 I 0.15726 0.08666 0.08666 1.00000
  Au1 Au 0.54512 0.61235 0.36852 1.00000
  Au2 Au 0.54512 0.36852 0.61235 1.00000
  Hg1 Hg 0.31487 0.05102 0.61046 1.00000
  Hg2 Hg 0.31487 0.61046 0.05102 1.00000
  Hg3 Hg 0.77457 0.70909 0.70909 1.00000
  Hg4 Hg 0.93565 0.19775 0.58718 1.00000
  Hg5 Hg 0.93565 0.58718 0.19775 1.00000
  Hg6 Hg 0.18622 0.58916 0.58916 1.00000
  Hg7 Hg 0.64550 0.20533 0.94856 1.00000
  Hg8 Hg 0.64550 0.94856 0.20533 1.00000
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