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Cu6Pd

Alexandria ALEX

Alex-ID: agm010136282 · Space group: C2/m (#12)

Basic Information

Formula
Cu6Pd
Alex-ID
agm010136282
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.48
ų
Cell a
5.6687
Å
Cell b
5.6687
Å
Cell c
6.3413
Å
α angle
70.01
°
β angle
109.99
°
γ angle
152.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6Pd
Cu
6.00 · 85.7%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-30.0572
eV
Raw total energy
-30.0572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
2.8216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_8_spg148

Decomposition

Cu2Pd Cu

Computed at

2025-05-01 23:35:51

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: agm010136282).

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 agm010136282
data_agm010136282
_cell_length_a     5.66866
_cell_length_b     5.66866
_cell_length_c     6.34130
_cell_angle_alpha  70.01045
_cell_angle_beta   109.98955
_cell_angle_gamma  152.70103
_cell_volume       87.48187
_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 0.35518 0.64482 0.56994 1.00000
  Cu2 Cu 0.22038 0.77962 0.14709 1.00000
  Cu3 Cu 0.07177 0.92823 0.70611 1.00000
  Cu4 Cu 0.92823 0.07177 0.29389 1.00000
  Cu5 Cu 0.77962 0.22038 0.85291 1.00000
  Cu6 Cu 0.64482 0.35518 0.43006 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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