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Cu3NiPd2

Alexandria ALEX

Alex-ID: agm017233542 · Space group: C2/c (#15)

Basic Information

Formula
Cu3NiPd2
Alex-ID
agm017233542
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
156.56
ų
Cell a
6.9693
Å
Cell b
6.9693
Å
Cell c
4.5938
Å
α angle
90.46
°
β angle
89.54
°
γ angle
135.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3NiPd2
Cu
6.00 · 50.0%
Ni
2.00 · 16.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-57.3210
eV
Raw total energy
-57.3210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.9470
Total magnetisation
0.5788
μB

Additional Information

Prototype ID

AB2C3_1784_spg36

Decomposition

Cu7Pd5 Cu2Pd Ni

Computed at

2025-04-14 04:51:13

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: agm017233542).

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 agm017233542
data_agm017233542
_cell_length_a     6.96926
_cell_length_b     6.96926
_cell_length_c     4.59380
_cell_angle_alpha  90.46189
_cell_angle_beta   89.53811
_cell_angle_gamma  135.43739
_cell_volume       156.55712
_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 0.61532 0.61532 0.75000 1.00000
  Cu2 Cu 0.38468 0.38468 0.25000 1.00000
  Cu3 Cu 0.46217 0.78894 0.08508 1.00000
  Cu4 Cu 0.78894 0.46217 0.41492 1.00000
  Cu5 Cu 0.21106 0.53783 0.58508 1.00000
  Cu6 Cu 0.53783 0.21106 0.91492 1.00000
  Ni1 Ni 0.87665 0.87665 0.25000 1.00000
  Ni2 Ni 0.12335 0.12335 0.75000 1.00000
  Pd1 Pd 0.29394 0.96863 0.41302 1.00000
  Pd2 Pd 0.03137 0.70606 0.91302 1.00000
  Pd3 Pd 0.96863 0.29394 0.08698 1.00000
  Pd4 Pd 0.70606 0.03137 0.58698 1.00000
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