Navigation

HEAS Data Platform · Materials Science Database

Cu2Pd6Au

Alexandria ALEX

Alex-ID: agm005650797 · Space group: Fmmm (#69)

Basic Information

Formula
Cu2Pd6Au
Alex-ID
agm005650797
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
135.32
ų
Cell a
3.9158
Å
Cell b
6.1948
Å
Cell c
6.1971
Å
α angle
84.27
°
β angle
71.58
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pd6Au
Cu
2.00 · 22.2%
Pd
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.0458
eV/atom
Corrected total energy
-43.1661
eV
Raw total energy
-43.1661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6060
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

Cu6Pd5Au CuPd3 PdAu

Computed at

2023-07-06 22:50:17.729247

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: agm005650797).

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 agm005650797
data_agm005650797
_cell_length_a     3.91583
_cell_length_b     6.19485
_cell_length_c     6.19712
_cell_angle_alpha  84.26910
_cell_angle_beta   71.58247
_cell_angle_gamma  71.57546
_cell_volume       135.31840
_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 0.33077 0.50000 0.83846 1.00000
  Cu2 Cu 0.66923 0.50000 0.16154 1.00000
  Pd1 Pd 0.99266 0.17516 0.83953 1.00000
  Pd2 Pd 0.33218 0.17516 0.16047 1.00000
  Pd3 Pd 0.66782 0.82484 0.83953 1.00000
  Pd4 Pd 0.33307 0.83385 0.50000 1.00000
  Pd5 Pd 0.66693 0.16615 0.50000 1.00000
  Pd6 Pd 0.00734 0.82484 0.16047 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
Get direct link