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Pb5Au3

Alexandria ALEX

Alex-ID: agm003218079 · Space group: I4/mcm (#140)

Basic Information

Formula
Pb5Au3
Alex-ID
agm003218079
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
426.48
ų
Cell a
8.8011
Å
Cell b
8.8010
Å
Cell c
8.7430
Å
α angle
97.62
°
β angle
97.63
°
γ angle
137.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb5Au3
Au
6.00 · 37.5%
Pb
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.0533
eV/atom
Corrected total energy
-57.6010
eV
Raw total energy
-57.6010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
6.4598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

Pb2Au PbAu

Computed at

2021-12-06 04:48:11.966577

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: agm003218079).

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 agm003218079
data_agm003218079
_cell_length_a     8.80109
_cell_length_b     8.80097
_cell_length_c     8.74299
_cell_angle_alpha  97.62447
_cell_angle_beta   97.62508
_cell_angle_gamma  137.42459
_cell_volume       426.48126
_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 0.74974 0.75016 1.00000 1.00000
  Au2 Au 0.24974 0.25016 0.00000 1.00000
  Au3 Au 0.33822 0.16086 0.50000 1.00000
  Au4 Au 0.66041 0.83863 0.50000 1.00000
  Au5 Au 0.15987 0.66030 0.82186 1.00000
  Au6 Au 0.83801 0.33844 0.17814 1.00000
  Pb1 Pb 0.24976 0.75017 0.50000 1.00000
  Pb2 Pb 0.74876 0.24916 0.50000 1.00000
  Pb3 Pb 0.78810 0.07761 0.86555 1.00000
  Pb4 Pb 0.21163 0.92293 0.13445 1.00000
  Pb5 Pb 0.71222 0.57802 0.29015 1.00000
  Pb6 Pb 0.28746 0.42250 0.70985 1.00000
  Pb7 Pb 0.57718 0.28848 0.86555 1.00000
  Pb8 Pb 0.42254 0.71206 0.13445 1.00000
  Pb9 Pb 0.07761 0.21265 0.29015 1.00000
  Pb10 Pb 0.92208 0.78787 0.70985 1.00000
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