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Si2Au7

Alexandria ALEX

Alex-ID: agm003221815 · Space group: Cmcm (#63)

Basic Information

Formula
Si2Au7
Alex-ID
agm003221815
Elements
2
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
324.39
ų
Cell a
11.9488
Å
Cell b
5.1863
Å
Cell c
5.8416
Å
α angle
63.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Au7
Au
14.00 · 77.8%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
0.0779
eV/atom
Corrected total energy
-66.1727
eV
Raw total energy
-66.1727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.7194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_3_spg63

Decomposition

SiAu Au

Computed at

2021-12-16 01:12:48.667156

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: agm003221815).

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 agm003221815
data_agm003221815
_cell_length_a     11.94879
_cell_length_b     5.18634
_cell_length_c     5.84164
_cell_angle_alpha  63.64629
_cell_angle_beta   90.00072
_cell_angle_gamma  90.00161
_cell_volume       324.38644
_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
  Au1 Au 0.24997 0.52306 1.00000 1.00000
  Au2 Au 0.75003 0.47694 0.00000 1.00000
  Au3 Au 0.93576 0.39933 0.71997 1.00000
  Au4 Au 0.06424 0.88070 0.71997 1.00000
  Au5 Au 0.06424 0.60067 0.28003 1.00000
  Au6 Au 0.93576 0.11930 0.28003 1.00000
  Au7 Au 0.56412 0.39953 0.72010 1.00000
  Au8 Au 0.43588 0.88037 0.72010 1.00000
  Au9 Au 0.43588 0.60047 0.27990 1.00000
  Au10 Au 0.56412 0.11963 0.27990 1.00000
  Au11 Au 0.74994 0.70494 0.38515 1.00000
  Au12 Au 0.25006 0.90991 0.38515 1.00000
  Au13 Au 0.25006 0.29506 0.61485 1.00000
  Au14 Au 0.74994 0.09009 0.61485 1.00000
  Si1 Si 0.61024 0.84819 0.00000 1.00000
  Si2 Si 0.38976 0.15181 1.00000 1.00000
  Si3 Si 0.88997 0.84749 1.00000 1.00000
  Si4 Si 0.11003 0.15251 0.00000 1.00000
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