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Cu3Pd5

Alexandria ALEX

Alex-ID: agm009636712 · Space group: Pmmn (#59)

Basic Information

Formula
Cu3Pd5
Alex-ID
agm009636712
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
228.55
ų
Cell a
4.4539
Å
Cell b
4.6737
Å
Cell c
10.9793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Pd5
Cu
6.00 · 37.5%
Pd
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.0338
eV/atom
Corrected total energy
-77.4292
eV
Raw total energy
-77.4292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1658_spg59

Decomposition

CuPd2 CuPd

Computed at

2024-03-25 04:41:30.040966

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: agm009636712).

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 agm009636712
data_agm009636712
_cell_length_a     4.45395
_cell_length_b     4.67367
_cell_length_c     10.97927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.54748
_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 0.33209 0.24825 1.00000
  Cu2 Cu 0.00000 0.66791 0.74825 1.00000
  Cu3 Cu 0.50000 0.33209 0.75175 1.00000
  Cu4 Cu 0.00000 0.66791 0.25175 1.00000
  Cu5 Cu 0.00000 0.67535 0.50000 1.00000
  Cu6 Cu 0.50000 0.32465 0.00000 1.00000
  Pd1 Pd 0.00000 0.17593 0.37372 1.00000
  Pd2 Pd 0.50000 0.82407 0.87372 1.00000
  Pd3 Pd 0.00000 0.17593 0.62628 1.00000
  Pd4 Pd 0.50000 0.82407 0.12628 1.00000
  Pd5 Pd 0.50000 0.33400 0.50000 1.00000
  Pd6 Pd 0.00000 0.66600 0.00000 1.00000
  Pd7 Pd 0.00000 0.17443 0.87290 1.00000
  Pd8 Pd 0.50000 0.82557 0.37290 1.00000
  Pd9 Pd 0.00000 0.17443 0.12710 1.00000
  Pd10 Pd 0.50000 0.82557 0.62710 1.00000
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