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S2NO

Alexandria ALEX

Alex-ID: agm005267285 · Space group: P-1 (#2)

Basic Information

Formula
S2NO
Alex-ID
agm005267285
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
379.27
ų
Cell a
4.5553
Å
Cell b
8.3211
Å
Cell c
10.9785
Å
α angle
108.64
°
β angle
93.79
°
γ angle
103.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
S2NO
S
8.00 · 50.0%
N
4.00 · 25.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
-0.7168
eV/atom
Corrected total energy
-96.1315
eV
Raw total energy
-88.0147
eV

Electronic Structure

Indirect band gap
2.2691
eV
Direct band gap
2.5073
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_810_spg2

Decomposition

SN S8O SO2

Computed at

2023-05-07 09:34:12.628376

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: agm005267285).

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 agm005267285
data_agm005267285
_cell_length_a     4.55530
_cell_length_b     8.32115
_cell_length_c     10.97855
_cell_angle_alpha  108.64101
_cell_angle_beta   93.79096
_cell_angle_gamma  103.32068
_cell_volume       379.27188
_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 0.25730 0.96659 0.64586 1.00000
  S2 S 0.00858 0.20697 0.28411 1.00000
  S3 S 0.99142 0.79303 0.71589 1.00000
  S4 S 0.71866 0.67307 0.30794 1.00000
  S5 S 0.10013 0.73645 0.95631 1.00000
  S6 S 0.89987 0.26355 0.04369 1.00000
  S7 S 0.28134 0.32693 0.69206 1.00000
  S8 S 0.74270 0.03341 0.35414 1.00000
  N1 N 0.19351 0.83302 0.85983 1.00000
  N2 N 0.16275 0.15321 0.71821 1.00000
  N3 N 0.83725 0.84679 0.28179 1.00000
  N4 N 0.80649 0.16698 0.14017 1.00000
  O1 O 0.81055 0.59663 0.91912 1.00000
  O2 O 0.51066 0.67050 0.40516 1.00000
  O3 O 0.18945 0.40337 0.08088 1.00000
  O4 O 0.48934 0.32950 0.59484 1.00000
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