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Pd6Au

Alexandria ALEX

Alex-ID: agm044236477 · Space group: R-3m (#166)

Basic Information

Formula
Pd6Au
Alex-ID
agm044236477
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
111.26
ų
Cell a
15.8464
Å
Cell b
15.8464
Å
Cell c
15.8464
Å
α angle
10.34
°
β angle
10.34
°
γ angle
10.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd6Au
Pd
6.00 · 85.7%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
0.0520
eV/atom
Corrected total energy
-34.0704
eV
Raw total energy
-34.0704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5474
Total magnetisation
0.8720
μB

Additional Information

Prototype ID

AB6_50_spg166

Decomposition

Pd3Au Pd

Computed at

2025-05-07 22:54:08

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: agm044236477).

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 agm044236477
data_agm044236477
_cell_length_a     15.84641
_cell_length_b     15.84641
_cell_length_c     15.84641
_cell_angle_alpha  10.33709
_cell_angle_beta   10.33709
_cell_angle_gamma  10.33709
_cell_volume       111.25879
_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 0.42976 0.42976 0.42976 1.00000
  Pd2 Pd 0.57024 0.57024 0.57024 1.00000
  Pd3 Pd 0.14335 0.14335 0.14335 1.00000
  Pd4 Pd 0.28389 0.28389 0.28389 1.00000
  Pd5 Pd 0.71611 0.71611 0.71611 1.00000
  Pd6 Pd 0.85665 0.85665 0.85665 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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