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Cu6AgPd4

Alexandria ALEX

Alex-ID: agm003661833 · Space group: P-6m2 (#187)

Basic Information

Formula
Cu6AgPd4
Alex-ID
agm003661833
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
160.43
ų
Cell a
2.6906
Å
Cell b
8.2975
Å
Cell c
8.2975
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6AgPd4
Cu
6.00 · 54.5%
Ag
1.00 · 9.1%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
0.0849
eV/atom
Corrected total energy
-47.6484
eV
Raw total energy
-47.6484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

Ag2Pd Cu7Pd5 Cu2Pd

Computed at

2022-04-08 10:57:11.613768

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: agm003661833).

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 agm003661833
data_agm003661833
_cell_length_a     2.69062
_cell_length_b     8.29749
_cell_length_c     8.29749
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.42661
_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 0.50805 0.01610 1.00000
  Cu2 Cu 0.50000 0.64870 0.82435 1.00000
  Cu3 Cu 0.00000 0.50805 0.49195 1.00000
  Cu4 Cu 0.00000 0.98390 0.49195 1.00000
  Cu5 Cu 0.50000 0.17565 0.82435 1.00000
  Cu6 Cu 0.50000 0.17565 0.35130 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.81518 0.63037 1.00000
  Pd2 Pd 0.50000 0.36963 0.18482 1.00000
  Pd3 Pd 0.50000 0.81518 0.18482 1.00000
  Pd4 Pd 0.00000 0.33333 0.66667 1.00000
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