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Cu2Ag5Au12

Alexandria ALEX

Alex-ID: agm005648636 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Ag5Au12
Alex-ID
agm005648636
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.00
ų
Cell a
5.6465
Å
Cell b
7.1470
Å
Cell c
9.6677
Å
α angle
110.98
°
β angle
106.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ag5Au12
Cu
2.00 · 10.5%
Ag
5.00 · 26.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
0.0477
eV/atom
Corrected total energy
-60.9987
eV
Raw total energy
-60.9987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_90_spg12

Decomposition

AgAu AgAu6 Cu

Computed at

2023-06-23 05:24:12.864111

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: agm005648636).

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 agm005648636
data_agm005648636
_cell_length_a     5.64647
_cell_length_b     7.14703
_cell_length_c     9.66767
_cell_angle_alpha  110.98021
_cell_angle_beta   106.97945
_cell_angle_gamma  90.00000
_cell_volume       346.00355
_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 0.72933 0.00000 1.00000 1.00000
  Cu2 Cu 0.27067 1.00000 0.00000 1.00000
  Ag1 Ag 0.75620 0.53297 0.51241 1.00000
  Ag2 Ag 0.65802 0.10532 0.31604 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.34198 0.89468 0.68396 1.00000
  Ag5 Ag 0.24380 0.46703 0.48759 1.00000
  Au1 Au 0.87645 0.96431 0.75290 1.00000
  Au2 Au 0.44117 0.79273 0.38668 1.00000
  Au3 Au 0.94550 0.79273 0.38668 1.00000
  Au4 Au 0.35389 0.37392 0.20252 1.00000
  Au5 Au 0.84862 0.37392 0.20252 1.00000
  Au6 Au 0.54518 0.70997 0.09037 1.00000
  Au7 Au 0.45482 0.29003 0.90963 1.00000
  Au8 Au 0.64611 0.62608 0.79748 1.00000
  Au9 Au 0.15138 0.62608 0.79748 1.00000
  Au10 Au 0.55883 0.20727 0.61332 1.00000
  Au11 Au 0.05450 0.20727 0.61332 1.00000
  Au12 Au 0.12355 0.03569 0.24710 1.00000
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