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Cu2Pd9

Alexandria ALEX

Alex-ID: agm042247476 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Pd9
Alex-ID
agm042247476
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.49
ų
Cell a
7.2960
Å
Cell b
7.2960
Å
Cell c
6.1983
Å
α angle
74.81
°
β angle
105.19
°
γ angle
149.01
°

Composition

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

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.0263
eV/atom
Corrected total energy
-55.3448
eV
Raw total energy
-55.3448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
22.9582
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B9_39_spg71

Decomposition

CuPd3 Pd

Computed at

2025-03-18 11:07:47

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: agm042247476).

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 agm042247476
data_agm042247476
_cell_length_a     7.29595
_cell_length_b     7.29595
_cell_length_c     6.19829
_cell_angle_alpha  74.80858
_cell_angle_beta   105.19142
_cell_angle_gamma  149.00804
_cell_volume       163.49040
_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 0.77220 0.22780 0.36429 1.00000
  Cu2 Cu 0.22780 0.77220 0.63571 1.00000
  Pd1 Pd 0.40409 0.59591 0.54073 1.00000
  Pd2 Pd 0.68352 0.31648 0.91263 1.00000
  Pd3 Pd 0.85881 0.14119 0.80411 1.00000
  Pd4 Pd 0.95216 0.04784 0.27154 1.00000
  Pd5 Pd 0.14119 0.85881 0.19589 1.00000
  Pd6 Pd 0.31648 0.68352 0.08737 1.00000
  Pd7 Pd 0.59591 0.40409 0.45927 1.00000
  Pd8 Pd 0.04784 0.95216 0.72846 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
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