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Cu6Au5

Alexandria ALEX

Alex-ID: agm010128005 · Space group: C2/m (#12)

Basic Information

Formula
Cu6Au5
Alex-ID
agm010128005
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.68
ų
Cell a
7.2453
Å
Cell b
7.2453
Å
Cell c
6.1473
Å
α angle
75.33
°
β angle
75.33
°
γ angle
31.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6Au5
Cu
6.00 · 54.5%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-41.3081
eV
Raw total energy
-41.3081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_73_spg12

Decomposition

Cu2Au5 Cu

Computed at

2024-05-11 04:04:33.015480

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: agm010128005).

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 agm010128005
data_agm010128005
_cell_length_a     7.24528
_cell_length_b     7.24528
_cell_length_c     6.14732
_cell_angle_alpha  75.33322
_cell_angle_beta   75.33322
_cell_angle_gamma  31.71862
_cell_volume       163.67528
_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 0.54588 0.54588 0.77339 1.00000
  Cu2 Cu 0.45412 0.45412 0.22661 1.00000
  Cu3 Cu 0.81779 0.81779 0.41792 1.00000
  Cu4 Cu 0.27523 0.27523 0.15333 1.00000
  Cu5 Cu 0.72477 0.72477 0.84667 1.00000
  Cu6 Cu 0.18221 0.18221 0.58208 1.00000
  Au1 Au 0.64651 0.64651 0.31575 1.00000
  Au2 Au 0.09843 0.09843 0.02032 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.90157 0.90157 0.97968 1.00000
  Au5 Au 0.35349 0.35349 0.68425 1.00000
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