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Cu3Au5

Alexandria ALEX

Alex-ID: agm017345029 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Cu3Au5
Alex-ID
agm017345029
Elements
2
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
255.43
ų
Cell a
4.0251
Å
Cell b
5.6560
Å
Cell c
11.2199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Au5
Cu
6.00 · 37.5%
Au
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
0.0029
eV/atom
Corrected total energy
-57.6863
eV
Raw total energy
-57.6863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
4.6521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_361_spg55

Decomposition

Cu2Au5 Cu

Computed at

2025-03-11 03:40:56

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: agm017345029).

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 agm017345029
data_agm017345029
_cell_length_a     4.02509
_cell_length_b     5.65605
_cell_length_c     11.21990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.43314
_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
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.27493 0.12775 1.00000
  Cu4 Cu 0.50000 0.72507 0.87225 1.00000
  Cu5 Cu 0.50000 0.22507 0.62775 1.00000
  Cu6 Cu 0.50000 0.77493 0.37225 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.53663 0.25764 1.00000
  Au4 Au 0.00000 0.46337 0.74236 1.00000
  Au5 Au 0.00000 0.96337 0.75764 1.00000
  Au6 Au 0.00000 0.03663 0.24236 1.00000
  Au7 Au 0.50000 0.28146 0.38600 1.00000
  Au8 Au 0.50000 0.71854 0.61400 1.00000
  Au9 Au 0.50000 0.21854 0.88600 1.00000
  Au10 Au 0.50000 0.78146 0.11400 1.00000
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