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Si2AuCl

Alexandria ALEX

Alex-ID: agm002019863 · Space group: C2/m (#12)

Basic Information

Formula
Si2AuCl
Alex-ID
agm002019863
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.27
ų
Cell a
3.1571
Å
Cell b
5.9961
Å
Cell c
9.3129
Å
α angle
84.90
°
β angle
80.70
°
γ angle
75.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2AuCl
Si
4.00 · 50.0%
Au
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2390
eV/atom
Formation energy
-0.3116
eV/atom
Corrected total energy
-33.2471
eV
Raw total energy
-33.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1327
eV
DOS at Fermi level
0.9193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6554_spg12

Decomposition

SiAu Si SiCl4

Computed at

2021-11-13 07:08:05.914153

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: agm002019863).

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 agm002019863
data_agm002019863
_cell_length_a     3.15710
_cell_length_b     5.99608
_cell_length_c     9.31287
_cell_angle_alpha  84.89948
_cell_angle_beta   80.69851
_cell_angle_gamma  75.57228
_cell_volume       168.27181
_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 0.48445 0.34156 0.19206 1.00000
  Si2 Si 0.51555 0.65844 0.80794 1.00000
  Si3 Si 0.64542 0.65148 0.54629 1.00000
  Si4 Si 0.35458 0.34852 0.45371 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.66626 0.98365 0.16893 1.00000
  Cl2 Cl 0.33374 0.01635 0.83107 1.00000
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