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Cu3Au7

Alexandria ALEX

Alex-ID: agm007802687 · Space group: Amm2 (#38)

Basic Information

Formula
Cu3Au7
Alex-ID
agm007802687
Elements
2
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
164.98
ų
Cell a
10.2703
Å
Cell b
10.2703
Å
Cell c
4.0610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Au7
Cu
3.00 · 30.0%
Au
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-35.1670
eV
Raw total energy
-35.1670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
3.7389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_69_spg38

Decomposition

Cu2Au5 Cu

Computed at

2024-04-21 16:33:53.916866

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: agm007802687).

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 agm007802687
data_agm007802687
_cell_length_a     10.27031
_cell_length_b     10.27031
_cell_length_c     4.06099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.34621
_cell_volume       164.98393
_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 0.99968 0.00032 0.50000 1.00000
  Cu2 Cu 0.09473 0.90527 0.00000 1.00000
  Cu3 Cu 0.40575 0.59425 0.50000 1.00000
  Au1 Au 0.19544 0.80456 0.50000 1.00000
  Au2 Au 0.30524 0.69476 0.00000 1.00000
  Au3 Au 0.50029 0.49971 0.00000 1.00000
  Au4 Au 0.59390 0.40610 0.50000 1.00000
  Au5 Au 0.69513 0.30487 0.00000 1.00000
  Au6 Au 0.80439 0.19561 0.50000 1.00000
  Au7 Au 0.90601 0.09399 0.00000 1.00000
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