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Cu7PdAu3

Alexandria ALEX

Alex-ID: agm005997631 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cu7PdAu3
Alex-ID
agm005997631
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
332.27
ų
Cell a
2.7486
Å
Cell b
10.0713
Å
Cell c
12.1165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu7PdAu3
Cu
14.00 · 63.6%
Pd
2.00 · 9.1%
Au
6.00 · 27.3%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
0.0979
eV/atom
Corrected total energy
-86.1361
eV
Raw total energy
-86.1361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
9.4487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_175_spg63

Decomposition

Cu2PdAu Cu2Au5 Cu

Computed at

2023-08-11 23:42:19.409335

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: agm005997631).

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 agm005997631
data_agm005997631
_cell_length_a     2.74859
_cell_length_b     10.07128
_cell_length_c     12.11653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.84288
_cell_volume       332.27061
_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 0.39511 0.79022 0.75000 1.00000
  Cu2 Cu 0.60489 0.20978 0.25000 1.00000
  Cu3 Cu 0.53176 0.06353 0.41592 1.00000
  Cu4 Cu 0.46824 0.93647 0.58408 1.00000
  Cu5 Cu 0.46824 0.93647 0.91592 1.00000
  Cu6 Cu 0.53176 0.06353 0.08408 1.00000
  Cu7 Cu 0.40714 0.81429 0.39748 1.00000
  Cu8 Cu 0.59286 0.18571 0.60252 1.00000
  Cu9 Cu 0.27865 0.55729 0.42126 1.00000
  Cu10 Cu 0.72135 0.44271 0.57874 1.00000
  Cu11 Cu 0.72135 0.44271 0.92126 1.00000
  Cu12 Cu 0.27865 0.55729 0.07874 1.00000
  Cu13 Cu 0.40714 0.81429 0.10252 1.00000
  Cu14 Cu 0.59286 0.18571 0.89748 1.00000
  Pd1 Pd 0.98097 0.96194 0.25000 1.00000
  Pd2 Pd 0.01903 0.03806 0.75000 1.00000
  Au1 Au 0.14805 0.29609 0.42655 1.00000
  Au2 Au 0.85195 0.70391 0.57345 1.00000
  Au3 Au 0.17148 0.34296 0.75000 1.00000
  Au4 Au 0.82852 0.65704 0.25000 1.00000
  Au5 Au 0.14805 0.29609 0.07345 1.00000
  Au6 Au 0.85195 0.70391 0.92655 1.00000
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