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Pd7Au5

Alexandria ALEX

Alex-ID: agm065877970 · Space group: P-1 (#2)

Basic Information

Formula
Pd7Au5
Alex-ID
agm065877970
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
197.47
ų
Cell a
4.9262
Å
Cell b
5.7472
Å
Cell c
7.5437
Å
α angle
101.22
°
β angle
109.13
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd7Au5
Pd
7.00 · 58.3%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.0595
eV/atom
Corrected total energy
-53.4504
eV
Raw total energy
-53.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5237
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A5B7_147_spg2

Decomposition

PdAu Pd3Au

Computed at

2024-11-08 15:22:44.109127

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: agm065877970).

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 agm065877970
data_agm065877970
_cell_length_a     4.92619
_cell_length_b     5.74723
_cell_length_c     7.54367
_cell_angle_alpha  101.22426
_cell_angle_beta   109.12716
_cell_angle_gamma  89.93973
_cell_volume       197.47136
_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 0.50066 0.74997 0.99862 1.00000
  Pd2 Pd 0.49934 0.25003 0.00138 1.00000
  Pd3 Pd 0.66653 0.66744 0.66839 1.00000
  Pd4 Pd 0.33347 0.33256 0.33161 1.00000
  Pd5 Pd 0.16731 0.91663 0.66800 1.00000
  Pd6 Pd 0.00000 0.50000 0.00000 1.00000
  Pd7 Pd 0.83269 0.08337 0.33200 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.33347 0.83296 0.33311 1.00000
  Au3 Au 0.66653 0.16704 0.66689 1.00000
  Au4 Au 0.16877 0.41953 0.66860 1.00000
  Au5 Au 0.83123 0.58047 0.33140 1.00000
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