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Pd7PbAu4

Alexandria ALEX

Alex-ID: agm003667390 · Space group: C2/m (#12)

Basic Information

Formula
Pd7PbAu4
Alex-ID
agm003667390
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.76
ų
Cell a
5.0188
Å
Cell b
9.0026
Å
Cell c
5.6952
Å
α angle
84.31
°
β angle
63.86
°
γ angle
73.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd7PbAu4
Pd
7.00 · 58.3%
Pb
1.00 · 8.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2181
eV/atom
Formation energy
0.0648
eV/atom
Corrected total energy
-52.3903
eV
Raw total energy
-52.3903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
9.2001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pd3Pb PdAu

Computed at

2022-04-20 12:37:07.000266

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: agm003667390).

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 agm003667390
data_agm003667390
_cell_length_a     5.01881
_cell_length_b     9.00261
_cell_length_c     5.69522
_cell_angle_alpha  84.30714
_cell_angle_beta   63.85679
_cell_angle_gamma  73.81486
_cell_volume       221.75999
_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 0.79740 0.91562 0.48959 1.00000
  Pd2 Pd 0.20260 0.08438 0.51041 1.00000
  Pd3 Pd 0.03615 0.61703 0.31068 1.00000
  Pd4 Pd 0.96385 0.38297 0.68932 1.00000
  Pd5 Pd 0.34372 0.54268 0.76988 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.65628 0.45732 0.23012 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.58589 0.23054 0.59767 1.00000
  Au2 Au 0.41411 0.76946 0.40233 1.00000
  Au3 Au 0.72729 0.68731 0.85811 1.00000
  Au4 Au 0.27271 0.31269 0.14189 1.00000
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