Navigation

HEAS Data Platform · Materials Science Database

Cu3Pd2

Alexandria ALEX

Alex-ID: agm017494556 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cu3Pd2
Alex-ID
agm017494556
Elements
2
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
268.84
ų
Cell a
8.1056
Å
Cell b
3.8888
Å
Cell c
8.5516
Å
α angle
90.00
°
β angle
94.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Pd2
Cu
12.00 · 60.0%
Pd
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.0634
eV/atom
Corrected total energy
-92.7308
eV
Raw total energy
-92.7308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0503
eV
DOS at Fermi level
10.0197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4401_spg11

Decomposition

Cu2Pd Cu7Pd5

Computed at

2025-03-11 03:42:47

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: agm017494556).

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 agm017494556
data_agm017494556
_cell_length_a     8.10557
_cell_length_b     3.88879
_cell_length_c     8.55161
_cell_angle_alpha  90.00000
_cell_angle_beta   94.17051
_cell_angle_gamma  90.00000
_cell_volume       268.84054
_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 0.55184 0.25000 0.89842 1.00000
  Cu2 Cu 0.44816 0.75000 0.10158 1.00000
  Cu3 Cu 0.84980 0.25000 0.80052 1.00000
  Cu4 Cu 0.15020 0.75000 0.19948 1.00000
  Cu5 Cu 0.34902 0.25000 0.29882 1.00000
  Cu6 Cu 0.65098 0.75000 0.70118 1.00000
  Cu7 Cu 0.75190 0.25000 0.50394 1.00000
  Cu8 Cu 0.24810 0.75000 0.49606 1.00000
  Cu9 Cu 0.14491 0.25000 0.70272 1.00000
  Cu10 Cu 0.85509 0.75000 0.29728 1.00000
  Cu11 Cu 0.95151 0.25000 0.09713 1.00000
  Cu12 Cu 0.04849 0.75000 0.90287 1.00000
  Pd1 Pd 0.44785 0.25000 0.59959 1.00000
  Pd2 Pd 0.55215 0.75000 0.40041 1.00000
  Pd3 Pd 0.65243 0.25000 0.19924 1.00000
  Pd4 Pd 0.34757 0.75000 0.80076 1.00000
  Pd5 Pd 0.24720 0.25000 0.00647 1.00000
  Pd6 Pd 0.75280 0.75000 0.99353 1.00000
  Pd7 Pd 0.05240 0.25000 0.39409 1.00000
  Pd8 Pd 0.94760 0.75000 0.60591 1.00000
Get direct link