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S5N5Cl

Alexandria ALEX

Alex-ID: agm005230775 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
S5N5Cl
Alex-ID
agm005230775
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
480.52
ų
Cell a
8.5909
Å
Cell b
8.5909
Å
Cell c
7.8943
Å
α angle
86.66
°
β angle
86.66
°
γ angle
123.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
S5N5Cl
S
10.00 · 45.5%
N
10.00 · 45.5%
Cl
2.00 · 9.1%

Energy & Stability

Energy above hull
0.3665
eV/atom
Formation energy
-0.0666
eV/atom
Corrected total energy
-124.7710
eV
Raw total energy
-118.1364
eV

Electronic Structure

Indirect band gap
1.5215
eV
Direct band gap
1.5226
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_27_spg15

Decomposition

SN N2Cl SCl

Computed at

2023-05-09 04:13:12.418731

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: agm005230775).

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 agm005230775
data_agm005230775
_cell_length_a     8.59086
_cell_length_b     8.59086
_cell_length_c     7.89427
_cell_angle_alpha  86.65956
_cell_angle_beta   86.65956
_cell_angle_gamma  123.78364
_cell_volume       480.52315
_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 0.09366 0.35083 0.73092 1.00000
  S2 S 0.90634 0.64917 0.26908 1.00000
  S3 S 0.76478 0.23522 0.25000 1.00000
  S4 S 0.64917 0.90634 0.76908 1.00000
  S5 S 0.62323 0.73440 0.26487 1.00000
  S6 S 0.26560 0.37677 0.23513 1.00000
  S7 S 0.37677 0.26560 0.73513 1.00000
  S8 S 0.23522 0.76478 0.75000 1.00000
  S9 S 0.35083 0.09366 0.23092 1.00000
  S10 S 0.73440 0.62323 0.76487 1.00000
  N1 N 0.39029 0.29522 0.21678 1.00000
  N2 N 0.11121 0.54390 0.74084 1.00000
  N3 N 0.29522 0.39029 0.71678 1.00000
  N4 N 0.45610 0.88879 0.75916 1.00000
  N5 N 0.60971 0.70478 0.78322 1.00000
  N6 N 0.59727 0.40273 0.75000 1.00000
  N7 N 0.54390 0.11121 0.24084 1.00000
  N8 N 0.40273 0.59727 0.25000 1.00000
  N9 N 0.70478 0.60971 0.28322 1.00000
  N10 N 0.88879 0.45610 0.25916 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.00000 0.50000 1.00000
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