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Cu6PdAu

Alexandria ALEX

Alex-ID: agm070128186 · Space group: C2/m (#12)

Basic Information

Formula
Cu6PdAu
Alex-ID
agm070128186
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.78
ų
Cell a
4.6116
Å
Cell b
4.6116
Å
Cell c
7.4700
Å
α angle
66.18
°
β angle
113.82
°
γ angle
132.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6PdAu
Cu
6.00 · 75.0%
Pd
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.0183
eV/atom
Corrected total energy
-33.5766
eV
Raw total energy
-33.5766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1045_spg2

Decomposition

Cu2PdAu Cu

Computed at

2025-03-02 09:16:51

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: agm070128186).

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 agm070128186
data_agm070128186
_cell_length_a     4.61165
_cell_length_b     4.61165
_cell_length_c     7.47000
_cell_angle_alpha  66.18205
_cell_angle_beta   113.81795
_cell_angle_gamma  132.07376
_cell_volume       105.78412
_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 0.75159 0.24841 0.12870 1.00000
  Cu2 Cu 0.49985 0.50015 0.25392 1.00000
  Cu3 Cu 0.74815 0.25185 0.62155 1.00000
  Cu4 Cu 0.50015 0.49985 0.74608 1.00000
  Cu5 Cu 0.24841 0.75159 0.87130 1.00000
  Cu6 Cu 0.25185 0.74815 0.37845 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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