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Cu2Ni5Pd4

Alexandria ALEX

Alex-ID: agm005664549 · Space group: P-1 (#2)

Basic Information

Formula
Cu2Ni5Pd4
Alex-ID
agm005664549
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
141.47
ų
Cell a
4.5771
Å
Cell b
5.9101
Å
Cell c
13.7540
Å
α angle
34.37
°
β angle
127.43
°
γ angle
105.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ni5Pd4
Cu
2.00 · 18.2%
Ni
5.00 · 45.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
0.0388
eV/atom
Corrected total energy
-57.5836
eV
Raw total energy
-57.5836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
15.7876
Total magnetisation
3.8983
μB

Additional Information

Prototype ID

A2B4C5_657_spg2

Decomposition

CuPd2 Ni

Computed at

2023-06-22 07:46:56.972837

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: agm005664549).

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 agm005664549
data_agm005664549
_cell_length_a     4.57708
_cell_length_b     5.91012
_cell_length_c     13.75401
_cell_angle_alpha  34.37101
_cell_angle_beta   127.42554
_cell_angle_gamma  105.31263
_cell_volume       141.47145
_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 0.41720 0.71685 0.82237 1.00000
  Cu2 Cu 0.58280 0.28315 0.17763 1.00000
  Ni1 Ni 0.86000 0.10949 0.72310 1.00000
  Ni2 Ni 0.14000 0.89051 0.27690 1.00000
  Ni3 Ni 0.78497 0.80379 0.54965 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.21503 0.19621 0.45035 1.00000
  Pd1 Pd 0.31206 0.47443 0.62801 1.00000
  Pd2 Pd 0.94958 0.39160 0.90025 1.00000
  Pd3 Pd 0.68794 0.52557 0.37199 1.00000
  Pd4 Pd 0.05042 0.60840 0.09975 1.00000
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