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S7N

Alexandria ALEX

Alex-ID: agm005227142 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
S7N
Alex-ID
agm005227142
Elements
2
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,039.10
ų
Cell a
8.5918
Å
Cell b
8.8101
Å
Cell c
13.7275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
S7N
S
28.00 · 87.5%
N
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3970
eV/atom
Corrected total energy
-160.0819
eV
Raw total energy
-141.5051
eV

Electronic Structure

Indirect band gap
0.6207
eV
Direct band gap
0.6207
eV
DOS at Fermi level
-0.7678
Total magnetisation
4.0008
μB

Additional Information

Prototype ID

AB7_54_spg62

Decomposition

S7N

Computed at

2023-03-29 23:13:58.296992

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: agm005227142).

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 agm005227142
data_agm005227142
_cell_length_a     8.59178
_cell_length_b     8.81014
_cell_length_c     13.72752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1039.10067
_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 0.22797 0.63959 0.13966 1.00000
  S2 S 0.27203 0.13959 0.36034 1.00000
  S3 S 0.77203 0.36041 0.63966 1.00000
  S4 S 0.72797 0.86041 0.86034 1.00000
  S5 S 0.77203 0.36041 0.86034 1.00000
  S6 S 0.72797 0.86041 0.63966 1.00000
  S7 S 0.22797 0.63959 0.36034 1.00000
  S8 S 0.27203 0.13959 0.13966 1.00000
  S9 S 0.01005 0.72053 0.09715 1.00000
  S10 S 0.48995 0.22053 0.40285 1.00000
  S11 S 0.98995 0.27947 0.59715 1.00000
  S12 S 0.51005 0.77947 0.90285 1.00000
  S13 S 0.98995 0.27947 0.90285 1.00000
  S14 S 0.51005 0.77947 0.59715 1.00000
  S15 S 0.01005 0.72053 0.40285 1.00000
  S16 S 0.48995 0.22053 0.09715 1.00000
  S17 S 0.84278 0.55778 0.12863 1.00000
  S18 S 0.65722 0.05778 0.37137 1.00000
  S19 S 0.15722 0.44222 0.62863 1.00000
  S20 S 0.34278 0.94222 0.87137 1.00000
  S21 S 0.15722 0.44222 0.87137 1.00000
  S22 S 0.34278 0.94222 0.62863 1.00000
  S23 S 0.84278 0.55778 0.37137 1.00000
  S24 S 0.65722 0.05778 0.12863 1.00000
  S25 S 0.72619 0.63265 0.25000 1.00000
  S26 S 0.77381 0.13265 0.25000 1.00000
  S27 S 0.27381 0.36735 0.75000 1.00000
  S28 S 0.22619 0.86735 0.75000 1.00000
  N1 N 0.28234 0.67205 0.25000 1.00000
  N2 N 0.21766 0.17205 0.25000 1.00000
  N3 N 0.71766 0.32795 0.75000 1.00000
  N4 N 0.78234 0.82795 0.75000 1.00000
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