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Cu6Pd5Au

Alexandria ALEX

Alex-ID: agm003676676 · Space group: Cmmm (#65)

Basic Information

Formula
Cu6Pd5Au
Alex-ID
agm003676676
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.21
ų
Cell a
7.4302
Å
Cell b
4.2870
Å
Cell c
6.7670
Å
α angle
71.88
°
β angle
79.67
°
γ angle
54.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6Pd5Au
Cu
6.00 · 50.0%
Pd
5.00 · 41.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0956
eV/atom
Corrected total energy
-55.3480
eV
Raw total energy
-55.3480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Cu6Pd5Au

Computed at

2022-04-28 02:58:59.721166

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: agm003676676).

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 agm003676676
data_agm003676676
_cell_length_a     7.43016
_cell_length_b     4.28699
_cell_length_c     6.76704
_cell_angle_alpha  71.88236
_cell_angle_beta   79.67102
_cell_angle_gamma  54.70503
_cell_volume       167.20712
_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
  Cu1 Cu 0.74764 0.08406 0.33668 1.00000
  Cu2 Cu 0.25256 0.57892 0.33675 1.00000
  Cu3 Cu 0.25508 0.24481 0.00027 1.00000
  Cu4 Cu 0.74492 0.75519 0.99973 1.00000
  Cu5 Cu 0.74744 0.42108 0.66325 1.00000
  Cu6 Cu 0.25236 0.91594 0.66332 1.00000
  Pd1 Pd 0.50005 0.16659 0.66675 1.00000
  Pd2 Pd 0.99976 0.33375 0.33302 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00024 0.66625 0.66698 1.00000
  Pd5 Pd 0.49995 0.83341 0.33325 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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