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SiCl

Alexandria ALEX

Alex-ID: agm005497008 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SiCl
Alex-ID
agm005497008
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
205.20
ų
Cell a
4.8856
Å
Cell b
4.8856
Å
Cell c
9.9272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiCl
Si
4.00 · 50.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
1.3523
eV/atom
Formation energy
0.2756
eV/atom
Corrected total energy
-24.5024
eV
Raw total energy
-24.5024
eV

Electronic Structure

Indirect band gap
0.2059
eV
Direct band gap
1.0692
eV
DOS at Fermi level
0.5717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

SiCl4 Si

Computed at

2023-03-19 04:15:40.403333

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: agm005497008).

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 agm005497008
data_agm005497008
_cell_length_a     4.88556
_cell_length_b     4.88556
_cell_length_c     9.92716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.20357
_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 0.33333 0.66667 0.13361 1.00000
  Si2 Si 0.66667 0.33333 0.63361 1.00000
  Si3 Si 0.66667 0.33333 0.86639 1.00000
  Si4 Si 0.33333 0.66667 0.36639 1.00000
  Cl1 Cl 0.00000 0.00000 0.25000 1.00000
  Cl2 Cl 0.00000 0.00000 0.75000 1.00000
  Cl3 Cl 0.33333 0.66667 0.75000 1.00000
  Cl4 Cl 0.66667 0.33333 0.25000 1.00000
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