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Cd3Cu7Pd2

Alexandria ALEX

Alex-ID: agm024313303 · Space group: R-3m (#166)

Basic Information

Formula
Cd3Cu7Pd2
Alex-ID
agm024313303
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.93
ų
Cell a
8.9827
Å
Cell b
8.9827
Å
Cell c
8.9827
Å
α angle
32.20
°
β angle
32.20
°
γ angle
32.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Cu7Pd2
Cd
3.00 · 25.0%
Cu
7.00 · 58.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-42.2366
eV
Raw total energy
-42.2366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Cd2Pd Cu CdPd

Computed at

2025-05-16 02:39:32

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: agm024313303).

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 agm024313303
data_agm024313303
_cell_length_a     8.98270
_cell_length_b     8.98270
_cell_length_c     8.98270
_cell_angle_alpha  32.20044
_cell_angle_beta   32.20044
_cell_angle_gamma  32.20044
_cell_volume       182.92592
_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
  Cd2 Cd 0.14495 0.14495 0.14495 1.00000
  Cd3 Cd 0.85505 0.85505 0.85505 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08489 0.58711 0.58711 1.00000
  Cu3 Cu 0.58711 0.58711 0.08489 1.00000
  Cu4 Cu 0.58711 0.08489 0.58711 1.00000
  Cu5 Cu 0.91511 0.41289 0.41289 1.00000
  Cu6 Cu 0.41289 0.91511 0.41289 1.00000
  Cu7 Cu 0.41289 0.41289 0.91511 1.00000
  Pd1 Pd 0.33297 0.33297 0.33297 1.00000
  Pd2 Pd 0.66703 0.66703 0.66703 1.00000
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