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Cu3Pd4

Alexandria ALEX

Alex-ID: agm014954079 · Space group: R-3m (#166)

Basic Information

Formula
Cu3Pd4
Alex-ID
agm014954079
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
99.76
ų
Cell a
15.1662
Å
Cell b
15.1662
Å
Cell c
15.1662
Å
α angle
10.46
°
β angle
10.46
°
γ angle
10.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Pd4
Cu
3.00 · 42.9%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
0.0346
eV/atom
Corrected total energy
-33.0088
eV
Raw total energy
-33.0087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7952
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4_88_spg166

Decomposition

CuPd2 CuPd

Computed at

2025-06-11 21:37:14

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: agm014954079).

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 agm014954079
data_agm014954079
_cell_length_a     15.16622
_cell_length_b     15.16622
_cell_length_c     15.16622
_cell_angle_alpha  10.45538
_cell_angle_beta   10.45538
_cell_angle_gamma  10.45538
_cell_volume       99.76406
_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 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.59385 0.59385 0.59385 1.00000
  Cu3 Cu 0.40615 0.40615 0.40615 1.00000
  Pd1 Pd 0.69262 0.69262 0.69262 1.00000
  Pd2 Pd 0.88023 0.88023 0.88023 1.00000
  Pd3 Pd 0.30738 0.30738 0.30738 1.00000
  Pd4 Pd 0.11977 0.11977 0.11977 1.00000
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