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Cu5(PdAu)2

Alexandria ALEX

Alex-ID: agm009851696 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cu5(PdAu)2
Alex-ID
agm009851696
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.21
ų
Cell a
6.0144
Å
Cell b
6.0144
Å
Cell c
6.0292
Å
α angle
72.84
°
β angle
72.84
°
γ angle
37.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5(PdAu)2
Cu
5.00 · 55.6%
Pd
2.00 · 22.2%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.0611
eV/atom
Corrected total energy
-38.2897
eV
Raw total energy
-38.2897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

Cu2PdAu Cu

Computed at

2024-05-03 18:39:49.142378

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: agm009851696).

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 agm009851696
data_agm009851696
_cell_length_a     6.01443
_cell_length_b     6.01443
_cell_length_c     6.02925
_cell_angle_alpha  72.83699
_cell_angle_beta   72.83699
_cell_angle_gamma  37.87322
_cell_volume       127.21118
_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 0.33111 0.33111 0.99313 1.00000
  Cu2 Cu 0.66889 0.66889 0.00687 1.00000
  Cu3 Cu 0.22107 0.22107 0.68058 1.00000
  Cu4 Cu 0.77893 0.77893 0.31942 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.12069 0.12069 0.32178 1.00000
  Pd2 Pd 0.87931 0.87931 0.67822 1.00000
  Au1 Au 0.43836 0.43836 0.32097 1.00000
  Au2 Au 0.56164 0.56164 0.67903 1.00000
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