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Cu5AgAu6

Alexandria ALEX

Alex-ID: agm006089474 · Space group: Immm (#71)

Basic Information

Formula
Cu5AgAu6
Alex-ID
agm006089474
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.30
ų
Cell a
4.1260
Å
Cell b
7.4411
Å
Cell c
7.4411
Å
α angle
110.33
°
β angle
106.10
°
γ angle
106.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5AgAu6
Au
6.00 · 50.0%
Ag
1.00 · 8.3%
Cu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.0080
eV/atom
Corrected total energy
-43.4110
eV
Raw total energy
-43.4110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
3.6272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

AgAu6 Cu

Computed at

2023-08-25 02:28:13.272886

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: agm006089474).

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 agm006089474
data_agm006089474
_cell_length_a     4.12601
_cell_length_b     7.44114
_cell_length_c     7.44114
_cell_angle_alpha  110.32931
_cell_angle_beta   106.09571
_cell_angle_gamma  106.09573
_cell_volume       187.30468
_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
  Au1 Au 0.26222 0.09289 0.43155 1.00000
  Au2 Au 0.73778 0.56845 0.90711 1.00000
  Au3 Au 0.76847 0.26846 0.26846 1.00000
  Au4 Au 0.23153 0.73154 0.73154 1.00000
  Au5 Au 0.26222 0.43155 0.09289 1.00000
  Au6 Au 0.73778 0.90711 0.56845 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.16213 0.83787 1.00000
  Cu2 Cu 1.00000 0.32594 0.67406 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.00000 0.67406 0.32594 1.00000
  Cu5 Cu 0.50000 0.83787 0.16213 1.00000
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