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Si2AuCl

Alexandria ALEX

Alex-ID: agm002019852 · Space group: P1 (#1)

Basic Information

Formula
Si2AuCl
Alex-ID
agm002019852
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.05
ų
Cell a
3.8455
Å
Cell b
5.2739
Å
Cell c
10.7670
Å
α angle
96.60
°
β angle
96.72
°
γ angle
92.55
°

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
0.2444
eV/atom
Formation energy
-0.3061
eV/atom
Corrected total energy
-33.2033
eV
Raw total energy
-33.2033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1293
eV
DOS at Fermi level
1.6760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6548_spg1

Decomposition

SiAu Si SiCl4

Computed at

2021-11-13 07:11:02.149375

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: agm002019852).

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 agm002019852
data_agm002019852
_cell_length_a     3.84552
_cell_length_b     5.27389
_cell_length_c     10.76701
_cell_angle_alpha  96.60230
_cell_angle_beta   96.71757
_cell_angle_gamma  92.55032
_cell_volume       215.05480
_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 0.95366 0.87206 0.56246 1.00000
  Si2 Si 0.10177 0.17283 0.42501 1.00000
  Si3 Si 0.81078 0.23846 0.71385 1.00000
  Si4 Si 0.35243 0.43258 0.81126 1.00000
  Au1 Au 0.48078 0.81118 0.71161 1.00000
  Au2 Au 0.64054 0.44175 0.49915 1.00000
  Cl1 Cl 0.43159 0.46825 0.00611 1.00000
  Cl2 Cl 0.01939 0.00898 0.23904 1.00000
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