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SiAu

Alexandria ALEX

Alex-ID: agm005455674 · Space group: Cm (#8)

Basic Information

Formula
SiAu
Alex-ID
agm005455674
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
108.23
ų
Cell a
6.5213
Å
Cell b
6.5213
Å
Cell c
6.2149
Å
α angle
56.18
°
β angle
56.18
°
γ angle
30.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiAu
Si
3.00 · 50.0%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
0.1188
eV/atom
Corrected total energy
-25.3886
eV
Raw total energy
-25.3886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1779_spg8

Decomposition

SiAu

Computed at

2023-03-22 22:40:41.918220

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: agm005455674).

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 agm005455674
data_agm005455674
_cell_length_a     6.52128
_cell_length_b     6.52128
_cell_length_c     6.21485
_cell_angle_alpha  56.17837
_cell_angle_beta   56.17837
_cell_angle_gamma  30.07137
_cell_volume       108.22681
_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 0.26211 0.26211 0.37427 1.00000
  Si2 Si 0.50965 0.50965 0.58382 1.00000
  Si3 Si 0.83492 0.83492 0.83686 1.00000
  Au1 Au 0.93439 0.93439 0.10198 1.00000
  Au2 Au 0.65906 0.65906 0.74743 1.00000
  Au3 Au 0.13320 0.13320 0.18897 1.00000
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