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CdCuPd3Au

Alexandria ALEX

Alex-ID: agm005030173 · Space group: C2/m (#12)

Basic Information

Formula
CdCuPd3Au
Alex-ID
agm005030173
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.92
ų
Cell a
4.3424
Å
Cell b
8.8298
Å
Cell c
5.4455
Å
α angle
100.29
°
β angle
90.00
°
γ angle
104.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCuPd3Au
Cd
2.00 · 16.7%
Cu
2.00 · 16.7%
Pd
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.1013
eV/atom
Corrected total energy
-49.0938
eV
Raw total energy
-49.0938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
4.3471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_502_spg12

Decomposition

CdPd2Au CdCu4Pd5 Cd2Pd7 Cu6Pd5Au

Computed at

2022-07-05 17:49:46.511296

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: agm005030173).

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 agm005030173
data_agm005030173
_cell_length_a     4.34239
_cell_length_b     8.82981
_cell_length_c     5.44550
_cell_angle_alpha  100.29215
_cell_angle_beta   90.00000
_cell_angle_gamma  104.23467
_cell_volume       198.91561
_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 0.31154 0.62307 0.95938 1.00000
  Cd2 Cd 0.68846 0.37693 0.04062 1.00000
  Cu1 Cu 0.62117 0.24234 0.44536 1.00000
  Cu2 Cu 0.37883 0.75766 0.55464 1.00000
  Pd1 Pd 0.86372 0.72745 0.27704 1.00000
  Pd2 Pd 0.76993 0.53986 0.64773 1.00000
  Pd3 Pd 0.46958 0.93915 0.22508 1.00000
  Pd4 Pd 0.23007 0.46014 0.35227 1.00000
  Pd5 Pd 0.53042 0.06085 0.77492 1.00000
  Pd6 Pd 0.13628 0.27255 0.72296 1.00000
  Au1 Au 0.06963 0.13925 0.17293 1.00000
  Au2 Au 0.93037 0.86075 0.82707 1.00000
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