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Cu7Au4

Alexandria ALEX

Alex-ID: agm009679274 · Space group: Immm (#71)

Basic Information

Formula
Cu7Au4
Alex-ID
agm009679274
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.16
ų
Cell a
15.4721
Å
Cell b
15.4721
Å
Cell c
15.4721
Å
α angle
169.69
°
β angle
166.29
°
γ angle
17.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu7Au4
Cu
7.00 · 63.6%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
0.0046
eV/atom
Corrected total energy
-42.1784
eV
Raw total energy
-42.1784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_69_spg12

Decomposition

Cu2Au5 Cu

Computed at

2024-05-03 16:07:20.422086

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: agm009679274).

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 agm009679274
data_agm009679274
_cell_length_a     15.47213
_cell_length_b     15.47213
_cell_length_c     15.47213
_cell_angle_alpha  169.68629
_cell_angle_beta   166.28988
_cell_angle_gamma  17.18621
_cell_volume       157.15747
_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 0.90554 0.40554 0.50000 1.00000
  Cu2 Cu 0.72933 0.22933 0.50000 1.00000
  Cu3 Cu 0.27067 0.77067 0.50000 1.00000
  Cu4 Cu 0.09446 0.59446 0.50000 1.00000
  Cu5 Cu 0.36446 0.86446 0.50000 1.00000
  Cu6 Cu 0.63554 0.13554 0.50000 1.00000
  Cu7 Cu 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.45211 0.95211 0.50000 1.00000
  Au2 Au 0.54789 0.04789 0.50000 1.00000
  Au3 Au 0.18261 0.68261 0.50000 1.00000
  Au4 Au 0.81739 0.31739 0.50000 1.00000
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