Navigation

HEAS Data Platform · Materials Science Database

Ag3HgAu6

Alexandria ALEX

Alex-ID: agm003576141 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ag3HgAu6
Alex-ID
agm003576141
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
389.55
ų
Cell a
7.5438
Å
Cell b
7.3208
Å
Cell c
7.0537
Å
α angle
90.00
°
β angle
90.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3HgAu6
Ag
6.00 · 30.0%
Hg
2.00 · 10.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
0.0661
eV/atom
Corrected total energy
-55.8353
eV
Raw total energy
-55.8353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_267_spg14

Decomposition

AgAu6 Hg AgAu

Computed at

2022-03-27 18:35:00.720377

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: agm003576141).

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 agm003576141
data_agm003576141
_cell_length_a     7.54381
_cell_length_b     7.32085
_cell_length_c     7.05369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.33244
_cell_angle_gamma  90.00000
_cell_volume       389.54810
_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 0.59556 0.80131 0.75260 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.40444 0.19869 0.24740 1.00000
  Ag4 Ag 0.09556 0.69869 0.25260 1.00000
  Ag5 Ag 0.00000 0.00000 0.50000 1.00000
  Ag6 Ag 0.90444 0.30131 0.74740 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.63965 0.13180 0.95548 1.00000
  Au2 Au 0.64541 0.12293 0.53862 1.00000
  Au3 Au 0.80674 0.33984 0.24944 1.00000
  Au4 Au 0.19326 0.66016 0.75056 1.00000
  Au5 Au 0.35459 0.87707 0.46138 1.00000
  Au6 Au 0.36035 0.86820 0.04452 1.00000
  Au7 Au 0.13965 0.36820 0.45548 1.00000
  Au8 Au 0.14541 0.37707 0.03862 1.00000
  Au9 Au 0.30674 0.16016 0.74944 1.00000
  Au10 Au 0.69326 0.83984 0.25056 1.00000
  Au11 Au 0.85459 0.62293 0.96138 1.00000
  Au12 Au 0.86035 0.63180 0.54452 1.00000
Get direct link