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S5N2ClO6

Alexandria ALEX

Alex-ID: agm005265664 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
S5N2ClO6
Alex-ID
agm005265664
Elements
4
Sites
28
Space group
P-1 (#2)
Crystal system
triclinic
Volume
543.53
ų
Cell a
6.9244
Å
Cell b
7.9018
Å
Cell c
11.1521
Å
α angle
92.11
°
β angle
101.40
°
γ angle
113.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
S5N2ClO6
S
10.00 · 35.7%
N
4.00 · 14.3%
Cl
2.00 · 7.1%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-1.1685
eV/atom
Corrected total energy
-167.8089
eV
Raw total energy
-152.7468
eV

Electronic Structure

Indirect band gap
1.3829
eV
Direct band gap
1.3829
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D6_20_spg2

Decomposition

SN SCl2O N2Cl SO2

Computed at

2023-05-11 22:02:20.434693

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: agm005265664).

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 agm005265664
data_agm005265664
_cell_length_a     6.92436
_cell_length_b     7.90184
_cell_length_c     11.15215
_cell_angle_alpha  92.11272
_cell_angle_beta   101.39540
_cell_angle_gamma  113.60399
_cell_volume       543.53010
_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 0.57394 0.82085 0.20125 1.00000
  S2 S 0.00074 0.23008 0.98014 1.00000
  S3 S 0.97572 0.70582 0.77024 1.00000
  S4 S 0.80174 0.64834 0.37886 1.00000
  S5 S 0.74515 0.83118 0.89912 1.00000
  S6 S 0.42606 0.17915 0.79875 1.00000
  S7 S 0.19826 0.35166 0.62114 1.00000
  S8 S 0.99926 0.76992 0.01986 1.00000
  S9 S 0.02428 0.29418 0.22976 1.00000
  S10 S 0.25485 0.16882 0.10088 1.00000
  N1 N 0.07962 0.70346 0.90956 1.00000
  N2 N 0.92038 0.29654 0.09044 1.00000
  N3 N 0.21051 0.22745 0.22762 1.00000
  N4 N 0.78949 0.77255 0.77238 1.00000
  Cl1 Cl 0.88428 0.16792 0.60868 1.00000
  Cl2 Cl 0.11572 0.83208 0.39132 1.00000
  O1 O 0.74612 0.50988 0.27574 1.00000
  O2 O 0.25388 0.49012 0.72426 1.00000
  O3 O 0.67626 0.77574 0.35272 1.00000
  O4 O 0.78791 0.59785 0.49994 1.00000
  O5 O 0.52599 0.97335 0.23929 1.00000
  O6 O 0.21209 0.40215 0.50006 1.00000
  O7 O 0.32374 0.22426 0.64728 1.00000
  O8 O 0.60588 0.35389 0.85202 1.00000
  O9 O 0.47401 0.02665 0.76071 1.00000
  O10 O 0.76112 0.87379 0.14539 1.00000
  O11 O 0.23888 0.12621 0.85461 1.00000
  O12 O 0.39412 0.64611 0.14798 1.00000
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