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Cu3Au

Alexandria ALEX

Alex-ID: agm010168795 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cu3Au
Alex-ID
agm010168795
Elements
2
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
325.36
ų
Cell a
4.5879
Å
Cell b
5.4253
Å
Cell c
13.0715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Au
Cu
18.00 · 75.0%
Au
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-94.0956
eV
Raw total energy
-94.0956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
7.5087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_28_spg59

Decomposition

Cu2Au5 Cu

Computed at

2025-01-02 09:13:03

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: agm010168795).

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 agm010168795
data_agm010168795
_cell_length_a     4.58795
_cell_length_b     5.42533
_cell_length_c     13.07148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.36390
_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 0.82796 0.75065 0.16710 1.00000
  Cu2 Cu 0.82796 0.75065 0.83290 1.00000
  Cu3 Cu 0.50553 0.74923 0.50000 1.00000
  Cu4 Cu 0.49447 0.75077 0.00000 1.00000
  Cu5 Cu 0.17204 0.74935 0.66710 1.00000
  Cu6 Cu 0.17204 0.74935 0.33290 1.00000
  Cu7 Cu 0.97459 0.50000 0.00000 1.00000
  Cu8 Cu 0.67167 0.50000 0.66791 1.00000
  Cu9 Cu 0.67167 0.50000 0.33209 1.00000
  Cu10 Cu 0.82796 0.24935 0.16710 1.00000
  Cu11 Cu 0.82796 0.24935 0.83290 1.00000
  Cu12 Cu 0.50553 0.25077 0.50000 1.00000
  Cu13 Cu 0.49447 0.24923 0.00000 1.00000
  Cu14 Cu 0.17204 0.25065 0.66710 1.00000
  Cu15 Cu 0.17204 0.25065 0.33290 1.00000
  Cu16 Cu 0.02541 0.00000 0.50000 1.00000
  Cu17 Cu 0.32833 0.00000 0.16791 1.00000
  Cu18 Cu 0.32833 0.00000 0.83209 1.00000
  Au1 Au 0.00695 0.50000 0.50000 1.00000
  Au2 Au 0.32794 0.50000 0.16576 1.00000
  Au3 Au 0.32794 0.50000 0.83424 1.00000
  Au4 Au 0.99305 0.00000 0.00000 1.00000
  Au5 Au 0.67206 0.00000 0.66576 1.00000
  Au6 Au 0.67206 0.00000 0.33424 1.00000
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