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Cu3Au2

Alexandria ALEX

Alex-ID: agm010168554 · Space group: P2_1/m (#11)

Basic Information

Formula
Cu3Au2
Alex-ID
agm010168554
Elements
2
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
145.64
ų
Cell a
4.4734
Å
Cell b
4.6659
Å
Cell c
7.3028
Å
α angle
72.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Au2
Cu
6.00 · 60.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-37.9087
eV
Raw total energy
-37.9087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
2.4580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_3894_spg69

Decomposition

Cu2Au5 Cu

Computed at

2024-05-09 13:59:56.789427

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: agm010168554).

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 agm010168554
data_agm010168554
_cell_length_a     4.47343
_cell_length_b     4.66594
_cell_length_c     7.30275
_cell_angle_alpha  72.83386
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.63826
_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 0.25000 0.72584 0.20790 1.00000
  Cu2 Cu 0.75000 0.27416 0.79210 1.00000
  Cu3 Cu 0.25000 0.94480 0.79287 1.00000
  Cu4 Cu 0.75000 0.05520 0.20713 1.00000
  Cu5 Cu 0.75000 0.87846 0.59591 1.00000
  Cu6 Cu 0.25000 0.12154 0.40409 1.00000
  Au1 Au 0.25000 0.30215 0.01771 1.00000
  Au2 Au 0.75000 0.69785 0.98229 1.00000
  Au3 Au 0.25000 0.54161 0.60613 1.00000
  Au4 Au 0.75000 0.45839 0.39387 1.00000
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