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Cu3Au

Alexandria ALEX

Alex-ID: agm008158239 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu3Au
Alex-ID
agm008158239
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
108.50
ų
Cell a
8.0362
Å
Cell b
8.0362
Å
Cell c
8.0362
Å
α angle
152.77
°
β angle
152.77
°
γ angle
38.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Au
Cu
6.00 · 75.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-31.3730
eV
Raw total energy
-31.3730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
2.2451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1430_spg139

Decomposition

Cu2Au5 Cu

Computed at

2024-04-21 16:22:37.743927

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: agm008158239).

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 agm008158239
data_agm008158239
_cell_length_a     8.03619
_cell_length_b     8.03619
_cell_length_c     8.03619
_cell_angle_alpha  152.76508
_cell_angle_beta   152.76508
_cell_angle_gamma  38.89707
_cell_volume       108.50482
_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 0.50000 0.50000 1.00000
  Cu2 Cu 0.12572 0.12572 0.00000 1.00000
  Cu3 Cu 0.87428 0.87428 0.00000 1.00000
  Cu4 Cu 0.25000 0.75000 0.50000 1.00000
  Cu5 Cu 0.75000 0.25000 0.50000 1.00000
  Cu6 Cu 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.37523 0.37523 0.00000 1.00000
  Au2 Au 0.62477 0.62477 0.00000 1.00000
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