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Hg(PbAu)3

Alexandria ALEX

Alex-ID: agm005980366 · Space group: R-3m (#166)

Basic Information

Formula
Hg(PbAu)3
Alex-ID
agm005980366
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
360.73
ų
Cell a
7.7565
Å
Cell b
7.7565
Å
Cell c
8.2456
Å
α angle
61.94
°
β angle
61.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(PbAu)3
Hg
2.00 · 14.3%
Pb
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-42.3500
eV
Raw total energy
-42.3500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1357
eV
DOS at Fermi level
4.3428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_285_spg166

Decomposition

Hg PbAu

Computed at

2023-08-04 16:41:00.108986

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: agm005980366).

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 agm005980366
data_agm005980366
_cell_length_a     7.75647
_cell_length_b     7.75647
_cell_length_c     8.24558
_cell_angle_alpha  61.94354
_cell_angle_beta   61.94355
_cell_angle_gamma  60.00000
_cell_volume       360.73384
_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 0.58249 0.58249 0.25252 1.00000
  Hg2 Hg 0.41751 0.41751 0.74748 1.00000
  Pb1 Pb 0.42811 0.87184 0.82811 1.00000
  Pb2 Pb 0.87184 0.87194 0.82811 1.00000
  Pb3 Pb 0.87194 0.42811 0.82811 1.00000
  Pb4 Pb 0.12806 0.57189 0.17189 1.00000
  Pb5 Pb 0.12816 0.12806 0.17189 1.00000
  Pb6 Pb 0.57189 0.12816 0.17189 1.00000
  Au1 Au 0.28075 0.28074 0.53677 1.00000
  Au2 Au 0.90174 0.28075 0.53677 1.00000
  Au3 Au 0.28074 0.90174 0.53677 1.00000
  Au4 Au 0.71926 0.09826 0.46323 1.00000
  Au5 Au 0.09826 0.71925 0.46323 1.00000
  Au6 Au 0.71925 0.71926 0.46323 1.00000
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