S2NO9

Alexandria ALEX

Alex-ID: agm005249713 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

S2NO9

Alex-ID

agm005249713

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

382.34

Å³

Cell a

6.0950

Cell b

8.0072

Cell c

8.6408

α angle

81.31

β angle

67.99

γ angle

79.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

S2NO9

4.00 · 16.7%

2.00 · 8.3%

18.00 · 75.0%

Energy & Stability

Energy above hull

0.0214

eV/atom

Formation energy

-1.3948

eV/atom

Corrected total energy

-155.1387

Raw total energy

-139.8436

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0195

DOS at Fermi level

10.5014

Total magnetisation

2.0107

μB

Additional Information

Prototype ID

AB2C9_195_spg2

Decomposition

SO5 SO3 NO2

Computed at

2023-05-10 01:01:22.778017

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: agm005249713).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005249713
data_agm005249713
_cell_length_a     6.09501
_cell_length_b     8.00724
_cell_length_c     8.64077
_cell_angle_alpha  81.31248
_cell_angle_beta   67.98541
_cell_angle_gamma  79.03082
_cell_volume       382.34088
_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 0.25002 0.83783 0.82961 1.00000
  S2 S 0.74998 0.16217 0.17039 1.00000
  S3 S 0.66477 0.69527 0.55548 1.00000
  S4 S 0.33523 0.30473 0.44452 1.00000
  N1 N 0.54820 0.25005 0.81798 1.00000
  N2 N 0.45180 0.74995 0.18202 1.00000
  O1 O 0.26188 0.68398 0.94293 1.00000
  O2 O 0.73812 0.31602 0.05707 1.00000
  O3 O 0.69784 0.53850 0.65953 1.00000
  O4 O 0.30216 0.46150 0.34047 1.00000
  O5 O 0.68231 0.66816 0.38816 1.00000
  O6 O 0.31769 0.33184 0.61184 1.00000
  O7 O 0.38918 0.96132 0.84205 1.00000
  O8 O 0.61082 0.03868 0.15795 1.00000
  O9 O 0.01163 0.90765 0.83237 1.00000
  O10 O 0.98837 0.09235 0.16763 1.00000
  O11 O 0.37900 0.77777 0.63542 1.00000
  O12 O 0.62100 0.22223 0.36458 1.00000
  O13 O 0.80684 0.82181 0.55636 1.00000
  O14 O 0.19316 0.17819 0.44364 1.00000
  O15 O 0.37578 0.30984 0.91434 1.00000
  O16 O 0.62422 0.69016 0.08566 1.00000
  O17 O 0.72375 0.18757 0.72685 1.00000
  O18 O 0.27625 0.81243 0.27315 1.00000

Get direct link