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SiCl2O

Alexandria ALEX

Alex-ID: agm005273102 · Space group: P-1 (#2)

Basic Information

Formula
SiCl2O
Alex-ID
agm005273102
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
463.85
ų
Cell a
6.5847
Å
Cell b
8.7033
Å
Cell c
8.7501
Å
α angle
76.05
°
β angle
80.57
°
γ angle
73.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiCl2O
Si
4.00 · 25.0%
Cl
8.00 · 50.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-2.2901
eV/atom
Corrected total energy
-88.1975
eV
Raw total energy
-85.3883
eV

Electronic Structure

Indirect band gap
5.5792
eV
Direct band gap
5.6067
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8756_spg2

Decomposition

SiCl4 SiO2

Computed at

2023-05-07 11:56:24.797169

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: agm005273102).

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 agm005273102
data_agm005273102
_cell_length_a     6.58471
_cell_length_b     8.70328
_cell_length_c     8.75011
_cell_angle_alpha  76.04963
_cell_angle_beta   80.56959
_cell_angle_gamma  73.35853
_cell_volume       463.85219
_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 0.08196 0.67955 0.11095 1.00000
  Si2 Si 0.91804 0.32045 0.88905 1.00000
  Si3 Si 0.98599 0.67517 0.76309 1.00000
  Si4 Si 0.01401 0.32483 0.23691 1.00000
  Cl1 Cl 0.75879 0.31835 0.40143 1.00000
  Cl2 Cl 0.24121 0.68165 0.59857 1.00000
  Cl3 Cl 0.73200 0.85959 0.68836 1.00000
  Cl4 Cl 0.26800 0.14041 0.31164 1.00000
  Cl5 Cl 0.14705 0.14827 0.79334 1.00000
  Cl6 Cl 0.85295 0.85173 0.20666 1.00000
  Cl7 Cl 0.62657 0.28763 0.88275 1.00000
  Cl8 Cl 0.37343 0.71237 0.11725 1.00000
  O1 O 0.95641 0.30373 0.07128 1.00000
  O2 O 0.04359 0.69627 0.92872 1.00000
  O3 O 0.92691 0.50137 0.78640 1.00000
  O4 O 0.07309 0.49863 0.21360 1.00000
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