Cu16Pd6Au7

Alexandria ALEX

Alex-ID: agm005717536 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Cu16Pd6Au7

Alex-ID

agm005717536

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

442.51

Å³

Cell a

8.5535

Cell b

8.5535

Cell c

8.5535

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu16Pd6Au7

16.00 · 55.2%

6.00 · 20.7%

7.00 · 24.1%

Energy & Stability

Energy above hull

0.1097

eV/atom

Formation energy

0.0299

eV/atom

Corrected total energy

-119.7905

Raw total energy

-119.7905

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.0293

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B7C16_3_spg225

Decomposition

Cu2PdAu Cu2Au5 Cu

Computed at

2023-07-01 03:18:05.692006

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: agm005717536).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005717536
data_agm005717536
_cell_length_a     8.55351
_cell_length_b     8.55351
_cell_length_c     8.55351
_cell_angle_alpha  59.99999
_cell_angle_beta   59.99999
_cell_angle_gamma  60.00001
_cell_volume       442.50508
_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 0.87053 0.87053 0.38840 1.00000
  Cu2 Cu 0.87053 0.87053 0.87053 1.00000
  Cu3 Cu 0.87053 0.38840 0.87053 1.00000
  Cu4 Cu 0.38840 0.87053 0.87053 1.00000
  Cu5 Cu 0.12947 0.12947 0.12947 1.00000
  Cu6 Cu 0.12947 0.12947 0.61160 1.00000
  Cu7 Cu 0.12947 0.61160 0.12947 1.00000
  Cu8 Cu 0.61160 0.12947 0.12947 1.00000
  Cu9 Cu 0.61608 0.61608 0.15176 1.00000
  Cu10 Cu 0.61608 0.61608 0.61608 1.00000
  Cu11 Cu 0.61608 0.15176 0.61608 1.00000
  Cu12 Cu 0.15176 0.61608 0.61608 1.00000
  Cu13 Cu 0.38392 0.38392 0.38392 1.00000
  Cu14 Cu 0.38392 0.38392 0.84824 1.00000
  Cu15 Cu 0.38392 0.84824 0.38392 1.00000
  Cu16 Cu 0.84824 0.38392 0.38392 1.00000
  Pd1 Pd 0.24450 0.75550 0.24450 1.00000
  Pd2 Pd 0.75550 0.24450 0.75550 1.00000
  Pd3 Pd 0.75550 0.24450 0.24450 1.00000
  Pd4 Pd 0.24450 0.75550 0.75550 1.00000
  Pd5 Pd 0.75550 0.75550 0.24450 1.00000
  Pd6 Pd 0.24450 0.24450 0.75550 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.50000 0.50000 1.00000
  Au5 Au 0.50000 0.00000 0.00000 1.00000
  Au6 Au 0.00000 0.00000 0.50000 1.00000
  Au7 Au 0.50000 0.50000 0.00000 1.00000

Get direct link