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Cu(PdAu3)2

Alexandria ALEX

Alex-ID: agm069743409 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Cu(PdAu3)2
Alex-ID
agm069743409
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
303.91
ų
Cell a
8.7475
Å
Cell b
8.7475
Å
Cell c
3.9716
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(PdAu3)2
Cu
2.00 · 11.1%
Pd
4.00 · 22.2%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.0564
eV/atom
Corrected total energy
-69.4347
eV
Raw total energy
-69.4347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

PdAu2 CuPdAu2 CuAu6

Computed at

2024-12-21 07:27:21

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: agm069743409).

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 agm069743409
data_agm069743409
_cell_length_a     8.74753
_cell_length_b     8.74753
_cell_length_c     3.97163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.90598
_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 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.33456 0.33456 0.00000 1.00000
  Pd2 Pd 0.16544 0.83456 0.50000 1.00000
  Pd3 Pd 0.83456 0.16544 0.50000 1.00000
  Pd4 Pd 0.66544 0.66544 0.00000 1.00000
  Au1 Au 0.67202 0.00256 0.00000 1.00000
  Au2 Au 0.00256 0.67202 0.00000 1.00000
  Au3 Au 0.34148 0.65852 0.00000 1.00000
  Au4 Au 0.15852 0.15852 0.50000 1.00000
  Au5 Au 0.49744 0.17202 0.50000 1.00000
  Au6 Au 0.82798 0.50256 0.50000 1.00000
  Au7 Au 0.32798 0.99744 0.00000 1.00000
  Au8 Au 0.99744 0.32798 0.00000 1.00000
  Au9 Au 0.65852 0.34148 0.00000 1.00000
  Au10 Au 0.84148 0.84148 0.50000 1.00000
  Au11 Au 0.50256 0.82798 0.50000 1.00000
  Au12 Au 0.17202 0.49744 0.50000 1.00000
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