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Cu2Pd7

Alexandria ALEX

Alex-ID: agm009461004 · Space group: R-3 (#148)

Basic Information

Formula
Cu2Pd7
Alex-ID
agm009461004
Elements
2
Sites
9
Space group
R-3 (#148)
Crystal system
trigonal
Volume
132.87
ų
Cell a
7.2503
Å
Cell b
7.2503
Å
Cell c
7.2503
Å
α angle
38.53
°
β angle
38.53
°
γ angle
38.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pd7
Cu
2.00 · 22.2%
Pd
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.0273
eV/atom
Corrected total energy
-44.9155
eV
Raw total energy
-44.9155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.5062
Total magnetisation
-0.0039
μB

Additional Information

Prototype ID

A2B7_159_spg148

Decomposition

CuPd3 Pd

Computed at

2025-03-01 01:03:41

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: agm009461004).

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 agm009461004
data_agm009461004
_cell_length_a     7.25029
_cell_length_b     7.25029
_cell_length_c     7.25029
_cell_angle_alpha  38.52789
_cell_angle_beta   38.52789
_cell_angle_gamma  38.52789
_cell_volume       132.86945
_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 0.33341 0.33341 0.33341 1.00000
  Cu2 Cu 0.66659 0.66659 0.66659 1.00000
  Pd1 Pd 0.89115 0.22656 0.55565 1.00000
  Pd2 Pd 0.10885 0.77344 0.44435 1.00000
  Pd3 Pd 0.77344 0.44435 0.10885 1.00000
  Pd4 Pd 0.22656 0.55565 0.89115 1.00000
  Pd5 Pd 0.44435 0.10885 0.77344 1.00000
  Pd6 Pd 0.55565 0.89115 0.22656 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
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