Navigation

HEAS Data Platform · Materials Science Database

SiAu2

Alexandria ALEX

Alex-ID: agm005430047 · Space group: C2/m (#12)

Basic Information

Formula
SiAu2
Alex-ID
agm005430047
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.63
ų
Cell a
5.2761
Å
Cell b
5.2761
Å
Cell c
6.8222
Å
α angle
82.94
°
β angle
82.94
°
γ angle
34.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiAu2
Si
2.00 · 33.3%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
0.1609
eV/atom
Corrected total energy
-22.9901
eV
Raw total energy
-22.9901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1233
eV
DOS at Fermi level
1.0483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_63_spg8

Decomposition

SiAu Au

Computed at

2023-03-21 22:50:21.051303

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: agm005430047).

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 agm005430047
data_agm005430047
_cell_length_a     5.27610
_cell_length_b     5.27610
_cell_length_c     6.82222
_cell_angle_alpha  82.94148
_cell_angle_beta   82.94148
_cell_angle_gamma  34.11628
_cell_volume       105.63296
_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 0.45442 0.45442 0.80937 1.00000
  Si2 Si 0.54558 0.54558 0.19063 1.00000
  Au1 Au 0.83795 0.83795 0.12429 1.00000
  Au2 Au 0.16205 0.16205 0.87571 1.00000
  Au3 Au 0.85775 0.85775 0.56183 1.00000
  Au4 Au 0.14225 0.14225 0.43817 1.00000
Get direct link