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SN

Alexandria ALEX

Alex-ID: agm005493538 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
SN
Alex-ID
agm005493538
Elements
2
Sites
8
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
165.30
ų
Cell a
4.5184
Å
Cell b
4.6899
Å
Cell c
8.2916
Å
α angle
70.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SN
S
4.00 · 50.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3971
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-48.1625
eV
Raw total energy
-45.5086
eV

Electronic Structure

Indirect band gap
0.3429
eV
Direct band gap
0.4095
eV
DOS at Fermi level
0.7544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2117_spg14

Decomposition

SN

Computed at

2023-03-19 02:58:35.357937

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: agm005493538).

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 agm005493538
data_agm005493538
_cell_length_a     4.51844
_cell_length_b     4.68992
_cell_length_c     8.29164
_cell_angle_alpha  70.17962
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.29994
_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 0.71166 0.14996 0.15719 1.00000
  S2 S 0.21166 0.85004 0.34281 1.00000
  S3 S 0.28834 0.85004 0.84281 1.00000
  S4 S 0.78834 0.14996 0.65719 1.00000
  N1 N 0.06208 0.11191 0.18205 1.00000
  N2 N 0.56208 0.88809 0.31795 1.00000
  N3 N 0.93792 0.88809 0.81795 1.00000
  N4 N 0.43792 0.11191 0.68205 1.00000
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