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Cu8Au

Alexandria ALEX

Alex-ID: agm005503448 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu8Au
Alex-ID
agm005503448
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.08
ų
Cell a
6.6399
Å
Cell b
6.6399
Å
Cell c
6.6399
Å
α angle
92.41
°
β angle
92.41
°
γ angle
156.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu8Au
Cu
8.00 · 88.9%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
0.0918
eV/atom
Corrected total energy
-35.7305
eV
Raw total energy
-35.7305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

Cu2Au5 Cu

Computed at

2023-03-19 13:12:18.545047

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: agm005503448).

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 agm005503448
data_agm005503448
_cell_length_a     6.63994
_cell_length_b     6.63994
_cell_length_c     6.63994
_cell_angle_alpha  92.41329
_cell_angle_beta   92.41329
_cell_angle_gamma  156.31750
_cell_volume       115.08492
_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 0.33539 0.00000 0.33539 1.00000
  Cu2 Cu 0.66461 0.00000 0.66461 1.00000
  Cu3 Cu 0.00000 0.66461 0.66461 1.00000
  Cu4 Cu 0.32660 0.67340 0.00000 1.00000
  Cu5 Cu 0.67340 0.67340 0.34679 1.00000
  Cu6 Cu 0.00000 0.33539 0.33539 1.00000
  Cu7 Cu 0.32660 0.32660 0.65321 1.00000
  Cu8 Cu 0.67340 0.32660 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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