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Ag5(HgAu)3

Alexandria ALEX

Alex-ID: agm005682845 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ag5(HgAu)3
Alex-ID
agm005682845
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
235.96
ų
Cell a
2.8835
Å
Cell b
9.7205
Å
Cell c
9.7205
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(HgAu)3
Ag
5.00 · 45.5%
Hg
3.00 · 27.3%
Au
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2243
eV/atom
Formation energy
0.1947
eV/atom
Corrected total energy
-23.0292
eV
Raw total energy
-23.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_62_spg189

Decomposition

Ag2Au Hg AgAu

Computed at

2023-06-22 20:39:24.716447

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: agm005682845).

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 agm005682845
data_agm005682845
_cell_length_a     2.88353
_cell_length_b     9.72048
_cell_length_c     9.72048
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.95580
_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 0.50000 0.66667 0.33333 1.00000
  Ag2 Ag 0.50000 0.33333 0.66667 1.00000
  Ag3 Ag 0.50000 0.33110 0.00000 1.00000
  Ag4 Ag 0.50000 0.66890 0.66890 1.00000
  Ag5 Ag 0.50000 0.00000 0.33110 1.00000
  Hg1 Hg 0.00000 0.58144 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.58144 1.00000
  Hg3 Hg 0.00000 0.41856 0.41856 1.00000
  Au1 Au 0.50000 0.83386 0.00000 1.00000
  Au2 Au 0.50000 0.16614 0.16614 1.00000
  Au3 Au 0.50000 0.00000 0.83386 1.00000
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