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Si5Au3

Alexandria ALEX

Alex-ID: agm005490491 · Space group: Cmmm (#65)

Basic Information

Formula
Si5Au3
Alex-ID
agm005490491
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
134.37
ų
Cell a
5.6171
Å
Cell b
5.6171
Å
Cell c
4.2730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si5Au3
Si
5.00 · 62.5%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4157
eV/atom
Formation energy
0.3974
eV/atom
Corrected total energy
-33.7682
eV
Raw total energy
-33.7682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

SiAu Si

Computed at

2023-03-19 04:13:55.143911

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: agm005490491).

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 agm005490491
data_agm005490491
_cell_length_a     5.61713
_cell_length_b     5.61713
_cell_length_c     4.27295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.70668
_cell_volume       134.36644
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.00000 1.00000
  Si4 Si 0.26971 0.26971 0.50000 1.00000
  Si5 Si 0.73029 0.73029 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.77397 0.22603 0.50000 1.00000
  Au3 Au 0.22603 0.77397 0.50000 1.00000
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