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Pd3Au4

Alexandria ALEX

Alex-ID: agm007895624 · Space group: Cm (#8)

Basic Information

Formula
Pd3Au4
Alex-ID
agm007895624
Elements
2
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
118.02
ų
Cell a
4.9654
Å
Cell b
4.9654
Å
Cell c
6.4497
Å
α angle
82.30
°
β angle
82.30
°
γ angle
48.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3Au4
Pd
3.00 · 42.9%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.0748
eV/atom
Corrected total energy
-29.2113
eV
Raw total energy
-29.2113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
4.4561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_192_spg2

Decomposition

PdAu Pd5Au7

Computed at

2024-04-23 16:46:08.260344

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: agm007895624).

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 agm007895624
data_agm007895624
_cell_length_a     4.96543
_cell_length_b     4.96543
_cell_length_c     6.44972
_cell_angle_alpha  82.29949
_cell_angle_beta   82.29949
_cell_angle_gamma  48.61791
_cell_volume       118.01944
_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 0.99915 0.99915 0.99734 1.00000
  Pd2 Pd 0.71369 0.71369 0.85704 1.00000
  Pd3 Pd 0.14350 0.14350 0.57402 1.00000
  Au1 Au 0.43077 0.43077 0.71757 1.00000
  Au2 Au 0.85580 0.85580 0.43269 1.00000
  Au3 Au 0.57060 0.57060 0.28238 1.00000
  Au4 Au 0.28346 0.28346 0.13896 1.00000
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