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Pd5Au3

Alexandria ALEX

Alex-ID: agm007960741 · Space group: P4/mmm (#123)

Basic Information

Formula
Pd5Au3
Alex-ID
agm007960741
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
130.63
ų
Cell a
2.8393
Å
Cell b
2.8393
Å
Cell c
16.2041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5Au3
Pd
5.00 · 62.5%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.0487
eV/atom
Corrected total energy
-36.1858
eV
Raw total energy
-36.1858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_386_spg123

Decomposition

PdAu Pd3Au

Computed at

2024-04-10 11:33:25.020849

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: agm007960741).

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 agm007960741
data_agm007960741
_cell_length_a     2.83927
_cell_length_b     2.83927
_cell_length_c     16.20411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.62840
_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 0.50000 0.50000 0.25366 1.00000
  Pd2 Pd 0.00000 0.00000 0.62645 1.00000
  Pd3 Pd 0.00000 0.00000 0.37355 1.00000
  Pd4 Pd 0.50000 0.50000 0.74634 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.12676 1.00000
  Au2 Au 0.00000 0.00000 0.87324 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
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