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Ag6Hg8Au

Alexandria ALEX

Alex-ID: agm072999149 · Space group: R-3 (#148)

Basic Information

Formula
Ag6Hg8Au
Alex-ID
agm072999149
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
342.95
ų
Cell a
7.0155
Å
Cell b
7.0155
Å
Cell c
7.0155
Å
α angle
86.07
°
β angle
86.07
°
γ angle
86.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6Hg8Au
Ag
6.00 · 40.0%
Hg
8.00 · 53.3%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
0.1120
eV/atom
Corrected total energy
-21.5924
eV
Raw total energy
-21.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_120_spg148

Decomposition

Ag7Au2 Ag Hg

Computed at

2024-10-04 21:33:06.419077

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: agm072999149).

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 agm072999149
data_agm072999149
_cell_length_a     7.01546
_cell_length_b     7.01546
_cell_length_c     7.01546
_cell_angle_alpha  86.07186
_cell_angle_beta   86.07186
_cell_angle_gamma  86.07186
_cell_volume       342.95080
_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
  Ag1 Ag 0.79044 0.54392 0.44789 1.00000
  Ag2 Ag 0.54392 0.44789 0.79044 1.00000
  Ag3 Ag 0.44789 0.79044 0.54392 1.00000
  Ag4 Ag 0.20956 0.45608 0.55211 1.00000
  Ag5 Ag 0.45608 0.55211 0.20956 1.00000
  Ag6 Ag 0.55211 0.20956 0.45608 1.00000
  Hg1 Hg 0.77800 0.77800 0.77800 1.00000
  Hg2 Hg 0.22200 0.22200 0.22200 1.00000
  Hg3 Hg 0.17838 0.62972 0.92049 1.00000
  Hg4 Hg 0.62972 0.92049 0.17838 1.00000
  Hg5 Hg 0.92049 0.17838 0.62972 1.00000
  Hg6 Hg 0.82162 0.37028 0.07951 1.00000
  Hg7 Hg 0.37028 0.07951 0.82162 1.00000
  Hg8 Hg 0.07951 0.82162 0.37028 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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