Navigation

HEAS Data Platform · Materials Science Database

Si2Au3

Alexandria ALEX

Alex-ID: agm005217469 · Space group: R-3c (#167)

Basic Information

Formula
Si2Au3
Alex-ID
agm005217469
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
191.89
ų
Cell a
6.4757
Å
Cell b
6.4757
Å
Cell c
6.4727
Å
α angle
59.98
°
β angle
59.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Au3
Si
4.00 · 40.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
0.0865
eV/atom
Corrected total energy
-40.4916
eV
Raw total energy
-40.4915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_37_spg167

Decomposition

SiAu Au

Computed at

2022-09-23 07:16:41

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: agm005217469).

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 agm005217469
data_agm005217469
_cell_length_a     6.47572
_cell_length_b     6.47572
_cell_length_c     6.47272
_cell_angle_alpha  59.98471
_cell_angle_beta   59.98471
_cell_angle_gamma  60.00000
_cell_volume       191.88774
_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 0.88201 0.88201 0.35396 1.00000
  Si2 Si 0.38201 0.38201 0.85396 1.00000
  Si3 Si 0.11799 0.11799 0.64604 1.00000
  Si4 Si 0.61799 0.61799 0.14604 1.00000
  Au1 Au 0.01272 0.75000 0.75000 1.00000
  Au2 Au 0.75000 0.48728 0.75000 1.00000
  Au3 Au 0.48728 0.01272 0.75000 1.00000
  Au4 Au 0.25000 0.51272 0.25000 1.00000
  Au5 Au 0.51272 0.98728 0.25000 1.00000
  Au6 Au 0.98728 0.25000 0.25000 1.00000
Get direct link