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Cu2Pd3Au4

Alexandria ALEX

Alex-ID: agm012579810 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Pd3Au4
Alex-ID
agm012579810
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.85
ų
Cell a
6.1535
Å
Cell b
6.1535
Å
Cell c
8.4130
Å
α angle
77.46
°
β angle
77.46
°
γ angle
27.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pd3Au4
Cu
2.00 · 22.2%
Pd
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.0551
eV/atom
Corrected total energy
-37.5034
eV
Raw total energy
-37.5034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.3799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_300_spg12

Decomposition

PdAu2 CuPdAu2 Cu4Pd3Au

Computed at

2024-05-28 21:12:06.545569

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: agm012579810).

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 agm012579810
data_agm012579810
_cell_length_a     6.15349
_cell_length_b     6.15349
_cell_length_c     8.41302
_cell_angle_alpha  77.45844
_cell_angle_beta   77.45844
_cell_angle_gamma  27.59867
_cell_volume       143.84540
_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 0.66776 0.66776 0.77795 1.00000
  Cu2 Cu 0.33224 0.33224 0.22205 1.00000
  Pd1 Pd 0.67288 0.67288 0.43829 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.32712 0.32712 0.56171 1.00000
  Au1 Au 0.33199 0.33199 0.88820 1.00000
  Au2 Au 0.99063 0.99063 0.33408 1.00000
  Au3 Au 0.00937 0.00937 0.66592 1.00000
  Au4 Au 0.66801 0.66801 0.11180 1.00000
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