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Cu3Ni2Pd

Alexandria ALEX

Alex-ID: agm005697994 · Space group: R-3m (#166)

Basic Information

Formula
Cu3Ni2Pd
Alex-ID
agm005697994
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.52
ų
Cell a
5.1594
Å
Cell b
5.1594
Å
Cell c
7.0193
Å
α angle
68.44
°
β angle
68.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Ni2Pd
Cu
6.00 · 50.0%
Ni
4.00 · 33.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-58.1779
eV
Raw total energy
-58.1779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
12.8244
Total magnetisation
1.9206
μB

Additional Information

Prototype ID

AB2C3_859_spg166

Decomposition

Cu2Pd Cu Ni

Computed at

2023-08-23 03:34:38.054769

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: agm005697994).

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 agm005697994
data_agm005697994
_cell_length_a     5.15939
_cell_length_b     5.15939
_cell_length_c     7.01930
_cell_angle_alpha  68.43761
_cell_angle_beta   68.43761
_cell_angle_gamma  59.99999
_cell_volume       146.52255
_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 0.27652 0.77160 0.67536 1.00000
  Cu2 Cu 0.77160 0.27652 0.67536 1.00000
  Cu3 Cu 0.27652 0.27652 0.67536 1.00000
  Cu4 Cu 0.22840 0.72348 0.32464 1.00000
  Cu5 Cu 0.72348 0.22840 0.32464 1.00000
  Cu6 Cu 0.72348 0.72348 0.32464 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.22152 0.22152 0.33543 1.00000
  Pd2 Pd 0.77848 0.77848 0.66457 1.00000
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