Navigation

HEAS Data Platform · Materials Science Database

CuAg3Au5

Alexandria ALEX

Alex-ID: agm003565601 · Space group: P6_3/mcm (#193)

Basic Information

Formula
CuAg3Au5
Alex-ID
agm003565601
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
323.16
ų
Cell a
5.4668
Å
Cell b
8.2618
Å
Cell c
8.2618
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg3Au5
Cu
2.00 · 11.1%
Ag
6.00 · 33.3%
Au
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
0.0543
eV/atom
Corrected total energy
-57.2231
eV
Raw total energy
-57.2231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

AgAu AgAu6 Cu

Computed at

2022-03-24 20:26:41.317189

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: agm003565601).

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 agm003565601
data_agm003565601
_cell_length_a     5.46681
_cell_length_b     8.26184
_cell_length_c     8.26184
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.16068
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75000 0.37823 0.00000 1.00000
  Ag2 Ag 0.75000 0.62177 0.62177 1.00000
  Ag3 Ag 0.75000 0.00000 0.37823 1.00000
  Ag4 Ag 0.25000 0.62177 0.00000 1.00000
  Ag5 Ag 0.25000 0.37823 0.37823 1.00000
  Ag6 Ag 0.25000 0.00000 0.62177 1.00000
  Au1 Au 0.00000 0.33333 0.66667 1.00000
  Au2 Au 0.50000 0.66667 0.33333 1.00000
  Au3 Au 0.00000 0.66667 0.33333 1.00000
  Au4 Au 0.50000 0.33333 0.66667 1.00000
  Au5 Au 0.75000 0.72100 0.00000 1.00000
  Au6 Au 0.75000 0.27900 0.27900 1.00000
  Au7 Au 0.75000 0.00000 0.72100 1.00000
  Au8 Au 0.25000 0.27900 0.00000 1.00000
  Au9 Au 0.25000 0.72100 0.72100 1.00000
  Au10 Au 0.25000 0.00000 0.27900 1.00000
Get direct link