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CuPd6Au5

Alexandria ALEX

Alex-ID: agm003676679 · Space group: Cmmm (#65)

Basic Information

Formula
CuPd6Au5
Alex-ID
agm003676679
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
196.88
ų
Cell a
7.8576
Å
Cell b
4.5185
Å
Cell c
7.1404
Å
α angle
71.55
°
β angle
79.53
°
γ angle
54.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPd6Au5
Cu
1.00 · 8.3%
Pd
6.00 · 50.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.0498
eV/atom
Corrected total energy
-52.3017
eV
Raw total energy
-52.3017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
9.6429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Cu6Pd5Au CuPd3 PdAu

Computed at

2022-04-09 20:34:32.660664

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: agm003676679).

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 agm003676679
data_agm003676679
_cell_length_a     7.85755
_cell_length_b     4.51850
_cell_length_c     7.14045
_cell_angle_alpha  71.55452
_cell_angle_beta   79.53113
_cell_angle_gamma  54.95124
_cell_volume       196.88271
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75566 0.08285 0.32301 1.00000
  Pd2 Pd 0.24434 0.59414 0.32301 1.00000
  Pd3 Pd 0.23716 0.26288 0.00000 1.00000
  Pd4 Pd 0.76284 0.73712 0.00000 1.00000
  Pd5 Pd 0.75566 0.40586 0.67699 1.00000
  Pd6 Pd 0.24434 0.91715 0.67699 1.00000
  Au1 Au 0.50000 0.16719 0.66563 1.00000
  Au2 Au 1.00000 0.33110 0.33780 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.66890 0.66220 1.00000
  Au5 Au 0.50000 0.83281 0.33437 1.00000
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