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H6S2N2O3

Alexandria ALEX

Alex-ID: agm005279722 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
H6S2N2O3
Alex-ID
agm005279722
Elements
4
Sites
26
Space group
C2 (#5)
Crystal system
monoclinic
Volume
313.18
ų
Cell a
6.0944
Å
Cell b
6.0944
Å
Cell c
9.2606
Å
α angle
92.04
°
β angle
92.04
°
γ angle
65.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6S2N2O3
H
12.00 · 46.2%
S
4.00 · 15.4%
N
4.00 · 15.4%
O
6.00 · 23.1%

Energy & Stability

Energy above hull
0.2544
eV/atom
Formation energy
-0.8593
eV/atom
Corrected total energy
-139.2880
eV
Raw total energy
-132.4204
eV

Electronic Structure

Indirect band gap
0.6644
eV
Direct band gap
0.7531
eV
DOS at Fermi level
-0.2811
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

A2B2C3D6_18_spg5

Decomposition

HS7N S8O SN H8S(NO2)2

Computed at

2023-05-10 14:03:45.695601

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: agm005279722).

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 agm005279722
data_agm005279722
_cell_length_a     6.09436
_cell_length_b     6.09436
_cell_length_c     9.26061
_cell_angle_alpha  92.03953
_cell_angle_beta   92.03953
_cell_angle_gamma  65.69409
_cell_volume       313.18110
_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
  H1 H 0.26619 0.33185 0.30143 1.00000
  H2 H 0.66815 0.73381 0.69857 1.00000
  H3 H 0.18734 0.63229 0.32243 1.00000
  H4 H 0.36771 0.81266 0.67757 1.00000
  H5 H 0.21095 0.45740 0.46803 1.00000
  H6 H 0.54260 0.78905 0.53197 1.00000
  H7 H 0.97643 0.52437 0.34670 1.00000
  H8 H 0.47563 0.02357 0.65330 1.00000
  H9 H 0.04075 0.99717 0.09111 1.00000
  H10 H 0.00283 0.95925 0.90889 1.00000
  H11 H 0.75959 0.08200 0.01647 1.00000
  H12 H 0.91800 0.24041 0.98353 1.00000
  S1 S 0.59726 0.67578 0.03429 1.00000
  S2 S 0.32422 0.40274 0.96571 1.00000
  S3 S 0.48835 0.83354 0.23241 1.00000
  S4 S 0.16646 0.51165 0.76759 1.00000
  N1 N 0.15859 0.48636 0.35943 1.00000
  N2 N 0.51364 0.84141 0.64057 1.00000
  N3 N 0.86136 0.13864 0.50000 1.00000
  N4 N 0.93108 0.06892 0.00000 1.00000
  O1 O 0.52106 0.06080 0.23599 1.00000
  O2 O 0.93920 0.47894 0.76401 1.00000
  O3 O 0.22934 0.88004 0.24777 1.00000
  O4 O 0.11996 0.77066 0.75223 1.00000
  O5 O 0.63489 0.66809 0.34755 1.00000
  O6 O 0.33191 0.36511 0.65245 1.00000
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