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Cu2Au5

Alexandria ALEX

Alex-ID: agm007807742 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu2Au5
Alex-ID
agm007807742
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.00
ų
Cell a
12.9572
Å
Cell b
12.9572
Å
Cell c
12.9572
Å
α angle
166.71
°
β angle
166.71
°
γ angle
18.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Au5
Cu
2.00 · 28.6%
Au
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-24.6040
eV
Raw total energy
-24.6040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_7_spg139

Decomposition

Cu2Au5

Computed at

2025-04-18 01:40:26

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: agm007807742).

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 agm007807742
data_agm007807742
_cell_length_a     12.95719
_cell_length_b     12.95719
_cell_length_c     12.95719
_cell_angle_alpha  166.70672
_cell_angle_beta   166.70672
_cell_angle_gamma  18.84220
_cell_volume       115.00183
_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 0.27608 0.27608 0.00000 1.00000
  Cu2 Cu 0.72392 0.72392 0.00000 1.00000
  Au1 Au 0.15938 0.15938 0.00000 1.00000
  Au2 Au 0.57913 0.57913 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.42087 0.42087 0.00000 1.00000
  Au5 Au 0.84062 0.84062 0.00000 1.00000
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