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Ag4Hg2Au

Alexandria ALEX

Alex-ID: agm005999723 · Space group: P1 (#1)

Basic Information

Formula
Ag4Hg2Au
Alex-ID
agm005999723
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
268.58
ų
Cell a
5.1597
Å
Cell b
5.1670
Å
Cell c
11.0063
Å
α angle
104.43
°
β angle
103.76
°
γ angle
99.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Hg2Au
Au
2.00 · 14.3%
Hg
4.00 · 28.6%
Ag
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
0.0540
eV/atom
Corrected total energy
-30.0523
eV
Raw total energy
-30.0522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
3.9868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2472_spg1

Decomposition

Ag7Au2 Ag Hg

Computed at

2023-08-28 15:25:19

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: agm005999723).

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 agm005999723
data_agm005999723
_cell_length_a     5.15966
_cell_length_b     5.16700
_cell_length_c     11.00630
_cell_angle_alpha  104.43403
_cell_angle_beta   103.75744
_cell_angle_gamma  99.06704
_cell_volume       268.57755
_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
  Au1 Au 0.19248 0.72724 0.50038 1.00000
  Au2 Au 0.90384 0.72519 0.93000 1.00000
  Hg1 Hg 0.62957 0.74594 0.36102 1.00000
  Hg2 Hg 0.55064 0.23100 0.70646 1.00000
  Hg3 Hg 0.12463 0.22893 0.85726 1.00000
  Hg4 Hg 0.26862 0.22439 0.14650 1.00000
  Ag1 Ag 0.77202 0.73104 0.64342 1.00000
  Ag2 Ag 0.69924 0.22965 0.00546 1.00000
  Ag3 Ag 0.84039 0.23398 0.28702 1.00000
  Ag4 Ag 0.40535 0.23530 0.42916 1.00000
  Ag5 Ag 0.98429 0.24266 0.56645 1.00000
  Ag6 Ag 0.48640 0.73048 0.06805 1.00000
  Ag7 Ag 0.05034 0.72861 0.21302 1.00000
  Ag8 Ag 0.34221 0.73559 0.78580 1.00000
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