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Pd3Au5

Alexandria ALEX

Alex-ID: agm010196639 · Space group: R-3m (#166)

Basic Information

Formula
Pd3Au5
Alex-ID
agm010196639
Elements
2
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
136.17
ų
Cell a
5.7748
Å
Cell b
5.7748
Å
Cell c
5.7748
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3Au5
Pd
3.00 · 37.5%
Au
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.0517
eV/atom
Corrected total energy
-32.3791
eV
Raw total energy
-32.3791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8439
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B5_1090_spg12

Decomposition

PdAu2 Pd5Au7

Computed at

2024-05-03 07:58:42.157130

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: agm010196639).

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 agm010196639
data_agm010196639
_cell_length_a     5.77481
_cell_length_b     5.77481
_cell_length_c     5.77481
_cell_angle_alpha  59.99795
_cell_angle_beta   59.99795
_cell_angle_gamma  59.99795
_cell_volume       136.16853
_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 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.50000 0.00000 0.00000 1.00000
  Au4 Au 0.50000 0.50000 0.50000 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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