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S6ClO2

Alexandria ALEX

Alex-ID: agm005669199 · Space group: C2/c (#15)

Basic Information

Formula
S6ClO2
Alex-ID
agm005669199
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
484.10
ų
Cell a
10.0630
Å
Cell b
10.0630
Å
Cell c
7.8963
Å
α angle
52.89
°
β angle
52.89
°
γ angle
80.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
S6ClO2
S
12.00 · 66.7%
Cl
2.00 · 11.1%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
-0.8154
eV/atom
Corrected total energy
-86.5470
eV
Raw total energy
-75.7764
eV

Electronic Structure

Indirect band gap
0.1182
eV
Direct band gap
0.1229
eV
DOS at Fermi level
1.8073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3114_spg15

Decomposition

SCl2O S8O SO2

Computed at

2023-07-14 17:17:55.260920

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: agm005669199).

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 agm005669199
data_agm005669199
_cell_length_a     10.06298
_cell_length_b     10.06298
_cell_length_c     7.89633
_cell_angle_alpha  52.89086
_cell_angle_beta   52.89086
_cell_angle_gamma  80.25799
_cell_volume       484.09877
_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
  S1 S 0.33543 0.61330 0.41630 1.00000
  S2 S 0.38670 0.66457 0.08370 1.00000
  S3 S 0.66457 0.38670 0.58370 1.00000
  S4 S 0.61330 0.33543 0.91630 1.00000
  S5 S 0.30472 0.99837 0.04086 1.00000
  S6 S 0.00163 0.69528 0.45914 1.00000
  S7 S 0.69528 0.00163 0.95914 1.00000
  S8 S 0.99837 0.30472 0.54086 1.00000
  S9 S 0.15320 0.66319 0.14482 1.00000
  S10 S 0.33681 0.84680 0.35518 1.00000
  S11 S 0.84680 0.33681 0.85518 1.00000
  S12 S 0.66319 0.15320 0.64482 1.00000
  Cl1 Cl 0.62172 0.37828 0.25000 1.00000
  Cl2 Cl 0.37828 0.62172 0.75000 1.00000
  O1 O 0.74787 0.85424 0.96271 1.00000
  O2 O 0.14576 0.25213 0.53729 1.00000
  O3 O 0.25213 0.14576 0.03729 1.00000
  O4 O 0.85424 0.74787 0.46271 1.00000
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