Navigation

HEAS Data Platform · Materials Science Database

HgPb12Au7

Alexandria ALEX

Alex-ID: agm005802242 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
HgPb12Au7
Alex-ID
agm005802242
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
534.10
ų
Cell a
8.5547
Å
Cell b
8.9561
Å
Cell c
8.9572
Å
α angle
69.63
°
β angle
71.44
°
γ angle
108.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPb12Au7
Hg
1.00 · 5.0%
Pb
12.00 · 60.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.0147
eV/atom
Corrected total energy
-68.0957
eV
Raw total energy
-68.0957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Pb2Au Hg PbAu

Computed at

2023-07-20 13:53:36.756893

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: agm005802242).

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 agm005802242
data_agm005802242
_cell_length_a     8.55473
_cell_length_b     8.95610
_cell_length_c     8.95722
_cell_angle_alpha  69.63064
_cell_angle_beta   71.43952
_cell_angle_gamma  108.56056
_cell_volume       534.09548
_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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.82599 0.54731 0.11062 1.00000
  Pb2 Pb 0.06349 0.88922 0.65775 1.00000
  Pb3 Pb 0.41712 0.26327 0.16841 1.00000
  Pb4 Pb 0.41463 0.83155 0.43150 1.00000
  Pb5 Pb 0.72143 0.65792 0.45271 1.00000
  Pb6 Pb 0.84597 0.43134 0.73693 1.00000
  Pb7 Pb 0.15403 0.56866 0.26307 1.00000
  Pb8 Pb 0.27857 0.34208 0.54729 1.00000
  Pb9 Pb 0.58537 0.16845 0.56850 1.00000
  Pb10 Pb 0.58288 0.73673 0.83159 1.00000
  Pb11 Pb 0.93651 0.11078 0.34225 1.00000
  Pb12 Pb 0.17401 0.45269 0.88938 1.00000
  Au1 Au 0.74994 0.17240 0.11657 1.00000
  Au2 Au 0.13360 0.88380 0.28868 1.00000
  Au3 Au 0.42236 0.28886 0.82767 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.57764 0.71114 0.17233 1.00000
  Au6 Au 0.86640 0.11620 0.71132 1.00000
  Au7 Au 0.25006 0.82760 0.88343 1.00000
Get direct link