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Cu2Pd5Au2

Alexandria ALEX

Alex-ID: agm009124666 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Pd5Au2
Alex-ID
agm009124666
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.93
ų
Cell a
6.3328
Å
Cell b
6.3328
Å
Cell c
6.1299
Å
α angle
71.90
°
β angle
71.90
°
γ angle
36.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pd5Au2
Cu
2.00 · 22.2%
Pd
5.00 · 55.6%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.0637
eV/atom
Corrected total energy
-41.4120
eV
Raw total energy
-41.4120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
8.0768
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Cu6Pd5Au CuPd3 PdAu

Computed at

2024-04-21 16:00:46.479970

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: agm009124666).

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 agm009124666
data_agm009124666
_cell_length_a     6.33281
_cell_length_b     6.33281
_cell_length_c     6.12993
_cell_angle_alpha  71.90209
_cell_angle_beta   71.90209
_cell_angle_gamma  36.41972
_cell_volume       137.92800
_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 0.66407 0.66407 0.00147 1.00000
  Cu2 Cu 0.33593 0.33593 0.99853 1.00000
  Pd1 Pd 0.55291 0.55291 0.67193 1.00000
  Pd2 Pd 0.44709 0.44709 0.32807 1.00000
  Pd3 Pd 0.88736 0.88736 0.67723 1.00000
  Pd4 Pd 0.11264 0.11264 0.32277 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.77733 0.77733 0.31739 1.00000
  Au2 Au 0.22267 0.22267 0.68261 1.00000
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