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Cu4Pd

Alexandria ALEX

Alex-ID: agm005543984 · Space group: Immm (#71)

Basic Information

Formula
Cu4Pd
Alex-ID
agm005543984
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
63.60
ų
Cell a
2.6867
Å
Cell b
3.5956
Å
Cell c
6.9553
Å
α angle
104.98
°
β angle
101.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Pd
Cu
4.00 · 80.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.0079
eV/atom
Corrected total energy
-21.8719
eV
Raw total energy
-21.8719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
1.4328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_33_spg71

Decomposition

Cu2Pd Cu

Computed at

2023-05-28 23:06:11.282454

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: agm005543984).

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 agm005543984
data_agm005543984
_cell_length_a     2.68672
_cell_length_b     3.59562
_cell_length_c     6.95528
_cell_angle_alpha  104.97994
_cell_angle_beta   101.13622
_cell_angle_gamma  90.00000
_cell_volume       63.59701
_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 0.60580 0.60580 0.21161 1.00000
  Cu2 Cu 0.20195 0.20195 0.40391 1.00000
  Cu3 Cu 0.79805 0.79805 0.59609 1.00000
  Cu4 Cu 0.39420 0.39420 0.78839 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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