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Cu2Pd

Alexandria ALEX

Alex-ID: agm008041819 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cu2Pd
Alex-ID
agm008041819
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
158.29
ų
Cell a
11.6298
Å
Cell b
11.6298
Å
Cell c
11.6298
Å
α angle
161.50
°
β angle
161.50
°
γ angle
26.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pd
Cu
8.00 · 66.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0757
eV/atom
Corrected total energy
-54.9588
eV
Raw total energy
-54.9588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
4.9682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6800_spg15

Decomposition

Cu2Pd

Computed at

2024-05-03 18:15:03.405258

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: agm008041819).

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 agm008041819
data_agm008041819
_cell_length_a     11.62975
_cell_length_b     11.62975
_cell_length_c     11.62975
_cell_angle_alpha  161.50111
_cell_angle_beta   161.50111
_cell_angle_gamma  26.27759
_cell_volume       158.29279
_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 0.00041 0.50041 0.50000 1.00000
  Cu2 Cu 0.49959 0.99959 0.50000 1.00000
  Cu3 Cu 0.25041 0.25041 0.00000 1.00000
  Cu4 Cu 0.74959 0.74959 0.00000 1.00000
  Cu5 Cu 0.16788 0.66788 0.50000 1.00000
  Cu6 Cu 0.33212 0.83212 0.50000 1.00000
  Cu7 Cu 0.41788 0.41788 0.00000 1.00000
  Cu8 Cu 0.58212 0.58212 0.00000 1.00000
  Pd1 Pd 0.83076 0.33076 0.50000 1.00000
  Pd2 Pd 0.66924 0.16924 0.50000 1.00000
  Pd3 Pd 0.08076 0.08076 0.00000 1.00000
  Pd4 Pd 0.91924 0.91924 0.00000 1.00000
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