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Cu2Pd9

Alexandria ALEX

Alex-ID: agm029635574 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Pd9
Alex-ID
agm029635574
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.61
ų
Cell a
7.3473
Å
Cell b
7.3473
Å
Cell c
6.1886
Å
α angle
75.00
°
β angle
105.00
°
γ angle
149.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pd9
Cu
2.00 · 18.2%
Pd
9.00 · 81.8%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.0254
eV/atom
Corrected total energy
-55.3352
eV
Raw total energy
-55.3352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
20.7326
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

A2B9_63_spg12

Decomposition

CuPd3 Pd

Computed at

2025-02-25 01:05:04

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: agm029635574).

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 agm029635574
data_agm029635574
_cell_length_a     7.34733
_cell_length_b     7.34733
_cell_length_c     6.18864
_cell_angle_alpha  74.99821
_cell_angle_beta   105.00179
_cell_angle_gamma  149.44460
_cell_volume       163.60958
_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 0.41084 0.58916 0.54679 1.00000
  Cu2 Cu 0.58916 0.41084 0.45321 1.00000
  Pd1 Pd 0.95486 0.04514 0.28138 1.00000
  Pd2 Pd 0.04514 0.95486 0.71862 1.00000
  Pd3 Pd 0.77302 0.22698 0.36874 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.22698 0.77302 0.63126 1.00000
  Pd6 Pd 0.31795 0.68205 0.09764 1.00000
  Pd7 Pd 0.13332 0.86668 0.18339 1.00000
  Pd8 Pd 0.68205 0.31795 0.90236 1.00000
  Pd9 Pd 0.86668 0.13332 0.81661 1.00000
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