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Cu4Pd4Au

Alexandria ALEX

Alex-ID: agm006049092 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cu4Pd4Au
Alex-ID
agm006049092
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.00
ų
Cell a
3.9161
Å
Cell b
6.0642
Å
Cell c
6.0642
Å
α angle
84.02
°
β angle
71.16
°
γ angle
71.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Pd4Au
Cu
4.00 · 44.4%
Pd
4.00 · 44.4%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.0466
eV/atom
Corrected total energy
-41.1080
eV
Raw total energy
-41.1080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Cu6Pd5Au CuPd3 PdAu

Computed at

2023-08-10 21:24:02.425831

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: agm006049092).

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 agm006049092
data_agm006049092
_cell_length_a     3.91611
_cell_length_b     6.06415
_cell_length_c     6.06415
_cell_angle_alpha  84.01557
_cell_angle_beta   71.16219
_cell_angle_gamma  71.16220
_cell_volume       128.99656
_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 0.00003 0.65781 0.34213 1.00000
  Cu2 Cu 0.99997 0.34219 0.65787 1.00000
  Cu3 Cu 0.65784 0.34213 0.34219 1.00000
  Cu4 Cu 0.34216 0.65787 0.65781 1.00000
  Pd1 Pd 0.32917 0.34171 0.99994 1.00000
  Pd2 Pd 0.67083 0.65829 0.00006 1.00000
  Pd3 Pd 0.67088 0.99994 0.65829 1.00000
  Pd4 Pd 0.32912 0.00006 0.34171 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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