Navigation

HEAS Data Platform · Materials Science Database

Cu5Pd4

Alexandria ALEX

Alex-ID: agm009244201 · Space group: P-1 (#2)

Basic Information

Formula
Cu5Pd4
Alex-ID
agm009244201
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.67
ų
Cell a
4.6439
Å
Cell b
4.7039
Å
Cell c
5.9091
Å
α angle
83.55
°
β angle
75.34
°
γ angle
80.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5Pd4
Cu
5.00 · 55.6%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.0491
eV/atom
Corrected total energy
-42.0128
eV
Raw total energy
-42.0128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_460_spg139

Decomposition

CuPd Cu7Pd5

Computed at

2024-05-03 18:38:11.102214

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: agm009244201).

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 agm009244201
data_agm009244201
_cell_length_a     4.64386
_cell_length_b     4.70385
_cell_length_c     5.90906
_cell_angle_alpha  83.55007
_cell_angle_beta   75.34259
_cell_angle_gamma  80.01592
_cell_volume       122.66778
_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 0.44189 0.88839 0.21200 1.00000
  Cu2 Cu 0.55811 0.11161 0.78800 1.00000
  Cu3 Cu 0.21880 0.43540 0.10857 1.00000
  Cu4 Cu 0.78120 0.56460 0.89143 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.33855 0.66429 0.68447 1.00000
  Pd2 Pd 0.66145 0.33571 0.31553 1.00000
  Pd3 Pd 0.89274 0.77982 0.43471 1.00000
  Pd4 Pd 0.10726 0.22018 0.56529 1.00000
Get direct link