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CuSiAu

Alexandria ALEX

Alex-ID: agm005685192 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
CuSiAu
Alex-ID
agm005685192
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
194.78
ų
Cell a
6.4377
Å
Cell b
6.4369
Å
Cell c
6.8154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSiAu
Cu
4.00 · 33.3%
Si
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-51.3257
eV
Raw total energy
-51.3256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
1.9545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2790_spg42

Decomposition

Cu15Si4 Si CuAu6

Computed at

2023-06-18 11:48:46.233991

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: agm005685192).

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 agm005685192
data_agm005685192
_cell_length_a     6.43773
_cell_length_b     6.43690
_cell_length_c     6.81540
_cell_angle_alpha  89.99964
_cell_angle_beta   90.00024
_cell_angle_gamma  136.39594
_cell_volume       194.77894
_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 0.24983 0.24977 0.75010 1.00000
  Cu2 Cu 0.25017 0.25023 0.25010 1.00000
  Cu3 Cu 0.75017 0.75023 0.24990 1.00000
  Cu4 Cu 0.74983 0.74977 0.74990 1.00000
  Si1 Si 0.10951 0.89058 0.49996 1.00000
  Si2 Si 0.60951 0.39058 0.00004 1.00000
  Si3 Si 0.39049 0.60942 0.99996 1.00000
  Si4 Si 0.89049 0.10942 0.50004 1.00000
  Au1 Au 0.82382 0.17611 0.99999 1.00000
  Au2 Au 0.17618 0.82389 0.00001 1.00000
  Au3 Au 0.32382 0.67610 0.50001 1.00000
  Au4 Au 0.67618 0.32390 0.49999 1.00000
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