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CuAu5

Alexandria ALEX

Alex-ID: agm005461655 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
CuAu5
Alex-ID
agm005461655
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
121.32
ų
Cell a
5.4255
Å
Cell b
5.4255
Å
Cell c
4.7590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAu5
Cu
1.00 · 16.7%
Au
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3070
eV/atom
Formation energy
0.2564
eV/atom
Corrected total energy
-19.0082
eV
Raw total energy
-19.0082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1682
eV
DOS at Fermi level
0.1393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

Cu2Au5 CuAu6

Computed at

2023-03-20 17:16:47.457044

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: agm005461655).

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 agm005461655
data_agm005461655
_cell_length_a     5.42548
_cell_length_b     5.42548
_cell_length_c     4.75902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.31775
_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 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.33333 0.66667 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.50000 1.00000
  Au4 Au 0.50000 0.50000 0.50000 1.00000
  Au5 Au 0.66667 0.33333 0.00000 1.00000
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