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Pd3Au2

Alexandria ALEX

Alex-ID: agm069254541 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pd3Au2
Alex-ID
agm069254541
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
328.60
ų
Cell a
3.9717
Å
Cell b
5.7723
Å
Cell c
14.3330
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3Au2
Pd
12.00 · 60.0%
Au
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.0495
eV/atom
Corrected total energy
-89.5236
eV
Raw total energy
-89.5236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
30.2020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_265_spg96

Decomposition

PdAu Pd3Au

Computed at

2025-03-02 00:35:39

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: agm069254541).

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 agm069254541
data_agm069254541
_cell_length_a     3.97168
_cell_length_b     5.77233
_cell_length_c     14.33296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.59509
_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 0.75000 0.12236 0.05048 1.00000
  Pd2 Pd 0.25000 0.87237 0.75071 1.00000
  Pd3 Pd 0.25000 0.37957 0.34967 1.00000
  Pd4 Pd 0.25000 0.87957 0.15033 1.00000
  Pd5 Pd 0.25000 0.87764 0.94952 1.00000
  Pd6 Pd 0.75000 0.12043 0.84967 1.00000
  Pd7 Pd 0.75000 0.62236 0.44952 1.00000
  Pd8 Pd 0.25000 0.37237 0.74929 1.00000
  Pd9 Pd 0.75000 0.62763 0.25071 1.00000
  Pd10 Pd 0.75000 0.12763 0.24929 1.00000
  Pd11 Pd 0.25000 0.37764 0.55048 1.00000
  Pd12 Pd 0.75000 0.62043 0.65033 1.00000
  Au1 Au 0.25000 0.87420 0.34782 1.00000
  Au2 Au 0.75000 0.12580 0.65218 1.00000
  Au3 Au 0.25000 0.37420 0.15218 1.00000
  Au4 Au 0.75000 0.62580 0.84782 1.00000
  Au5 Au 0.75000 0.13232 0.44893 1.00000
  Au6 Au 0.75000 0.63232 0.05107 1.00000
  Au7 Au 0.25000 0.36768 0.94893 1.00000
  Au8 Au 0.25000 0.86768 0.55107 1.00000
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