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Cu4Au5

Alexandria ALEX

Alex-ID: agm007884499 · Space group: C2/m (#12)

Basic Information

Formula
Cu4Au5
Alex-ID
agm007884499
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.12
ų
Cell a
4.8962
Å
Cell b
4.8962
Å
Cell c
8.4777
Å
α angle
73.60
°
β angle
73.60
°
γ angle
46.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Au5
Cu
4.00 · 44.4%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
0.0024
eV/atom
Corrected total energy
-33.0048
eV
Raw total energy
-33.0048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_773_spg12

Decomposition

Cu2Au5 Cu

Computed at

2024-05-09 14:15:23.212317

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: agm007884499).

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 agm007884499
data_agm007884499
_cell_length_a     4.89617
_cell_length_b     4.89617
_cell_length_c     8.47773
_cell_angle_alpha  73.59916
_cell_angle_beta   73.59916
_cell_angle_gamma  46.42787
_cell_volume       140.12182
_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 0.83379 0.83379 0.05704 1.00000
  Cu2 Cu 0.16621 0.16621 0.94296 1.00000
  Cu3 Cu 0.16462 0.16462 0.60988 1.00000
  Cu4 Cu 0.83538 0.83538 0.39012 1.00000
  Au1 Au 0.48963 0.48963 0.84099 1.00000
  Au2 Au 0.81647 0.81647 0.72355 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.18353 0.18353 0.27645 1.00000
  Au5 Au 0.51037 0.51037 0.15901 1.00000
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