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Cd4Pd3Au

Alexandria ALEX

Alex-ID: agm034976801 · Space group: R-3m (#166)

Basic Information

Formula
Cd4Pd3Au
Alex-ID
agm034976801
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.74
ų
Cell a
8.0895
Å
Cell b
8.0895
Å
Cell c
8.0895
Å
α angle
33.51
°
β angle
33.51
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Pd3Au
Cd
4.00 · 50.0%
Pd
3.00 · 37.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.3347
eV/atom
Corrected total energy
-25.2280
eV
Raw total energy
-25.2280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_561_spg166

Decomposition

CdPd CdAu

Computed at

2025-03-12 22:43:12

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: agm034976801).

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 agm034976801
data_agm034976801
_cell_length_a     8.08954
_cell_length_b     8.08954
_cell_length_c     8.08954
_cell_angle_alpha  33.51341
_cell_angle_beta   33.51341
_cell_angle_gamma  33.51341
_cell_volume       143.73738
_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 0.62326 0.62326 0.62326 1.00000
  Cd2 Cd 0.12677 0.12677 0.12677 1.00000
  Cd3 Cd 0.87323 0.87323 0.87323 1.00000
  Cd4 Cd 0.37674 0.37674 0.37674 1.00000
  Pd1 Pd 0.25032 0.25032 0.25032 1.00000
  Pd2 Pd 0.74968 0.74968 0.74968 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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