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Cu6Si2Au

Alexandria ALEX

Alex-ID: agm005716616 · Space group: C2/m (#12)

Basic Information

Formula
Cu6Si2Au
Alex-ID
agm005716616
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.90
ų
Cell a
4.6231
Å
Cell b
4.6231
Å
Cell c
7.4904
Å
α angle
80.17
°
β angle
80.17
°
γ angle
50.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6Si2Au
Cu
6.00 · 66.7%
Si
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
0.0350
eV/atom
Corrected total energy
-38.7678
eV
Raw total energy
-38.7678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_721_spg12

Decomposition

Cu15Si4 Si CuAu6

Computed at

2023-07-12 22:50:40.089449

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: agm005716616).

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 agm005716616
data_agm005716616
_cell_length_a     4.62312
_cell_length_b     4.62312
_cell_length_c     7.49042
_cell_angle_alpha  80.17052
_cell_angle_beta   80.17052
_cell_angle_gamma  50.26180
_cell_volume       120.89994
_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 0.53271 0.53271 0.66591 1.00000
  Cu2 Cu 0.14898 0.14898 0.43224 1.00000
  Cu3 Cu 0.28693 0.28693 0.08991 1.00000
  Cu4 Cu 0.85102 0.85102 0.56776 1.00000
  Cu5 Cu 0.46729 0.46729 0.33409 1.00000
  Cu6 Cu 0.71307 0.71307 0.91009 1.00000
  Si1 Si 0.23070 0.23070 0.72572 1.00000
  Si2 Si 0.76930 0.76930 0.27428 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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