Navigation

HEAS Data Platform · Materials Science Database

Cu5(PdAu)2

Alexandria ALEX

Alex-ID: agm009117948 · Space group: P-1 (#2)

Basic Information

Formula
Cu5(PdAu)2
Alex-ID
agm009117948
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
128.20
ų
Cell a
4.7270
Å
Cell b
4.6839
Å
Cell c
6.0872
Å
α angle
82.58
°
β angle
75.34
°
γ angle
80.95
°

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
0.0479
eV/atom
Formation energy
-0.0355
eV/atom
Corrected total energy
-38.0594
eV
Raw total energy
-38.0594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_378_spg12

Decomposition

Cu2PdAu Cu

Computed at

2024-05-03 18:35:34.104171

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: agm009117948).

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 agm009117948
data_agm009117948
_cell_length_a     4.72703
_cell_length_b     4.68393
_cell_length_c     6.08716
_cell_angle_alpha  82.57972
_cell_angle_beta   75.34138
_cell_angle_gamma  80.94999
_cell_volume       128.20192
_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 0.55760 0.11294 0.77439 1.00000
  Cu2 Cu 0.33652 0.66740 0.65895 1.00000
  Cu3 Cu 0.66348 0.33260 0.34105 1.00000
  Cu4 Cu 0.44240 0.88706 0.22561 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.12473 0.21116 0.56540 1.00000
  Pd2 Pd 0.87527 0.78884 0.43460 1.00000
  Au1 Au 0.77465 0.57004 0.88690 1.00000
  Au2 Au 0.22535 0.42996 0.11310 1.00000
Get direct link