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CdCu4Pd7

Alexandria ALEX

Alex-ID: agm003665596 · Space group: C2/m (#12)

Basic Information

Formula
CdCu4Pd7
Alex-ID
agm003665596
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.98
ų
Cell a
4.8547
Å
Cell b
8.2870
Å
Cell c
5.6219
Å
α angle
81.32
°
β angle
64.42
°
γ angle
72.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu4Pd7
Cd
1.00 · 8.3%
Cu
4.00 · 33.3%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3050
eV/atom
Formation energy
0.1665
eV/atom
Corrected total energy
-51.9146
eV
Raw total energy
-51.9146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
11.1751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

CuPd CdCu4Pd5 Cd2Pd7

Computed at

2022-04-08 20:39:32.956553

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: agm003665596).

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 agm003665596
data_agm003665596
_cell_length_a     4.85473
_cell_length_b     8.28702
_cell_length_c     5.62190
_cell_angle_alpha  81.32000
_cell_angle_beta   64.42010
_cell_angle_gamma  72.96767
_cell_volume       194.98082
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.56682 0.23297 0.63339 1.00000
  Cu2 Cu 0.43318 0.76703 0.36661 1.00000
  Cu3 Cu 0.71863 0.68396 0.87878 1.00000
  Cu4 Cu 0.28137 0.31604 0.12122 1.00000
  Pd1 Pd 0.78868 0.91555 0.50710 1.00000
  Pd2 Pd 0.21132 0.08445 0.49290 1.00000
  Pd3 Pd 0.04376 0.61921 0.29327 1.00000
  Pd4 Pd 0.95624 0.38079 0.70673 1.00000
  Pd5 Pd 0.34149 0.55829 0.75872 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.65851 0.44171 0.24128 1.00000
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