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Pd2Au3

Alexandria ALEX

Alex-ID: agm061013571 · Space group: P4/mmm (#123)

Basic Information

Formula
Pd2Au3
Alex-ID
agm061013571
Elements
2
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
169.19
ų
Cell a
2.8776
Å
Cell b
2.8776
Å
Cell c
20.4327
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2Au3
Pd
4.00 · 40.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.0612
eV/atom
Corrected total energy
-41.0473
eV
Raw total energy
-41.0473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
6.0837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_103_spg123

Decomposition

PdAu2 Pd5Au7

Computed at

2024-11-13 08:10:54.763317

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: agm061013571).

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 agm061013571
data_agm061013571
_cell_length_a     2.87758
_cell_length_b     2.87758
_cell_length_c     20.43275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.19248
_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 0.20351 1.00000
  Pd2 Pd 0.50000 0.50000 0.40116 1.00000
  Pd3 Pd 0.50000 0.50000 0.59884 1.00000
  Pd4 Pd 0.50000 0.50000 0.79649 1.00000
  Au1 Au 0.00000 0.00000 0.10533 1.00000
  Au2 Au 0.00000 0.00000 0.30240 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.00000 0.00000 0.69760 1.00000
  Au5 Au 0.00000 0.00000 0.89467 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
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