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CuPd5Au6

Alexandria ALEX

Alex-ID: agm003676677 · Space group: Cmmm (#65)

Basic Information

Formula
CuPd5Au6
Alex-ID
agm003676677
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
199.26
ų
Cell a
7.8688
Å
Cell b
4.5357
Å
Cell c
7.1892
Å
α angle
71.61
°
β angle
79.56
°
γ angle
54.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPd5Au6
Cu
1.00 · 8.3%
Pd
5.00 · 41.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.0621
eV/atom
Corrected total energy
-50.5335
eV
Raw total energy
-50.5335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Pd5Au7 Cu4Pd3Au PdAu

Computed at

2022-04-09 20:51:43.737588

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: agm003676677).

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 agm003676677
data_agm003676677
_cell_length_a     7.86876
_cell_length_b     4.53570
_cell_length_c     7.18919
_cell_angle_alpha  71.61185
_cell_angle_beta   79.55559
_cell_angle_gamma  54.92343
_cell_volume       199.26334
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.16717 0.66565 1.00000
  Pd2 Pd 1.00000 0.33035 0.33930 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.66965 0.66070 1.00000
  Pd5 Pd 0.50000 0.83283 0.33435 1.00000
  Au1 Au 0.75337 0.08383 0.32537 1.00000
  Au2 Au 0.24663 0.59080 0.32537 1.00000
  Au3 Au 0.24014 0.25964 1.00000 1.00000
  Au4 Au 0.75986 0.74036 0.00000 1.00000
  Au5 Au 0.75337 0.40920 0.67463 1.00000
  Au6 Au 0.24663 0.91617 0.67463 1.00000
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