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Cu2Pd5

Alexandria ALEX

Alex-ID: agm084766090 · Space group: P-1 (#2)

Basic Information

Formula
Cu2Pd5
Alex-ID
agm084766090
Elements
2
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
101.87
ų
Cell a
4.7388
Å
Cell b
4.7352
Å
Cell c
4.7660
Å
α angle
100.13
°
β angle
99.08
°
γ angle
99.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pd5
Cu
2.00 · 28.6%
Pd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.0341
eV/atom
Corrected total energy
-34.5230
eV
Raw total energy
-34.5230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
13.6726
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

A2B5_24_spg2

Decomposition

CuPd2 CuPd3

Computed at

2025-04-18 00:31:32

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: agm084766090).

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 agm084766090
data_agm084766090
_cell_length_a     4.73877
_cell_length_b     4.73520
_cell_length_c     4.76604
_cell_angle_alpha  100.12882
_cell_angle_beta   99.07863
_cell_angle_gamma  99.57563
_cell_volume       101.86601
_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 0.57214 0.14135 0.28517 1.00000
  Cu2 Cu 0.42786 0.85865 0.71483 1.00000
  Pd1 Pd 0.14858 0.28513 0.56747 1.00000
  Pd2 Pd 0.85142 0.71487 0.43253 1.00000
  Pd3 Pd 0.70894 0.41897 0.85533 1.00000
  Pd4 Pd 0.29106 0.58103 0.14467 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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