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Pd6Pb12Au

Alexandria ALEX

Alex-ID: agm003691663 · Space group: R-3 (#148)

Basic Information

Formula
Pd6Pb12Au
Alex-ID
agm003691663
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
525.61
ų
Cell a
8.2271
Å
Cell b
8.2271
Å
Cell c
8.2271
Å
α angle
100.38
°
β angle
100.38
°
γ angle
100.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd6Pb12Au
Pd
6.00 · 31.6%
Pb
12.00 · 63.2%
Au
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.1192
eV/atom
Corrected total energy
-81.1994
eV
Raw total energy
-81.1994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

PdPb2 PbAu PdPb

Computed at

2022-04-13 04:19:42.558989

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: agm003691663).

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 agm003691663
data_agm003691663
_cell_length_a     8.22708
_cell_length_b     8.22708
_cell_length_c     8.22708
_cell_angle_alpha  100.37794
_cell_angle_beta   100.37794
_cell_angle_gamma  100.37794
_cell_volume       525.61209
_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
  Pd1 Pd 0.70040 0.86255 0.40161 1.00000
  Pd2 Pd 0.59839 0.29960 0.13745 1.00000
  Pd3 Pd 0.13745 0.59839 0.29960 1.00000
  Pd4 Pd 0.29960 0.13745 0.59839 1.00000
  Pd5 Pd 0.40161 0.70040 0.86255 1.00000
  Pd6 Pd 0.86255 0.40161 0.70040 1.00000
  Pb1 Pb 0.82003 0.56698 0.42637 1.00000
  Pb2 Pb 0.42637 0.82003 0.56698 1.00000
  Pb3 Pb 0.56698 0.42637 0.82003 1.00000
  Pb4 Pb 0.17997 0.43302 0.57363 1.00000
  Pb5 Pb 0.57363 0.17997 0.43302 1.00000
  Pb6 Pb 0.43302 0.57363 0.17997 1.00000
  Pb7 Pb 0.05869 0.91855 0.32915 1.00000
  Pb8 Pb 0.08145 0.67085 0.94131 1.00000
  Pb9 Pb 0.67085 0.94131 0.08145 1.00000
  Pb10 Pb 0.94131 0.08145 0.67085 1.00000
  Pb11 Pb 0.91855 0.32915 0.05869 1.00000
  Pb12 Pb 0.32915 0.05869 0.91855 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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