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S2O

Alexandria ALEX

Alex-ID: agm005541902 · Space group: P2_1/m (#11)

Basic Information

Formula
S2O
Alex-ID
agm005541902
Elements
2
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
138.65
ų
Cell a
3.0742
Å
Cell b
11.4433
Å
Cell c
10.7837
Å
α angle
150.86
°
β angle
106.58
°
γ angle
57.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
S2O
S
4.00 · 66.7%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
-0.9903
eV/atom
Corrected total energy
-32.3680
eV
Raw total energy
-28.3096
eV

Electronic Structure

Indirect band gap
2.0814
eV
Direct band gap
2.1834
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3465_spg11

Decomposition

S8O SO2

Computed at

2023-05-28 16:16:10.904706

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: agm005541902).

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 agm005541902
data_agm005541902
_cell_length_a     3.07424
_cell_length_b     11.44334
_cell_length_c     10.78367
_cell_angle_alpha  150.86327
_cell_angle_beta   106.57849
_cell_angle_gamma  57.35863
_cell_volume       138.65062
_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 0.07177 0.18974 0.95498 1.00000
  S2 S 0.65175 0.42006 0.48842 1.00000
  S3 S 0.40035 0.33370 0.56342 1.00000
  S4 S 0.32169 0.27760 0.88137 1.00000
  O1 O 0.20266 0.58324 0.86619 1.00000
  O2 O 0.51845 0.02898 0.57895 1.00000
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