Navigation

HEAS Data Platform · Materials Science Database

S3N2

Alexandria ALEX

Alex-ID: agm005507724 · Space group: Pmn2_1 (#31)

Basic Information

Formula
S3N2
Alex-ID
agm005507724
Elements
2
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
168.45
ų
Cell a
4.3281
Å
Cell b
9.0115
Å
Cell c
4.3190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
S3N2
S
6.00 · 60.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4738
eV/atom
Formation energy
0.0911
eV/atom
Corrected total energy
-55.6631
eV
Raw total energy
-51.6824
eV

Electronic Structure

Indirect band gap
1.1813
eV
Direct band gap
1.3689
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_901_spg31

Decomposition

SN S7N

Computed at

2023-03-20 14:42:57.699866

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: agm005507724).

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 agm005507724
data_agm005507724
_cell_length_a     4.32808
_cell_length_b     9.01149
_cell_length_c     4.31899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.45101
_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 0.07225 0.22698 0.26260 1.00000
  S2 S 0.57225 0.27302 0.73740 1.00000
  S3 S 0.57225 0.72698 0.73740 1.00000
  S4 S 0.07225 0.77302 0.26260 1.00000
  S5 S 0.09114 0.50000 0.61996 1.00000
  S6 S 0.59114 0.00000 0.38004 1.00000
  N1 N 0.27729 0.34486 0.47088 1.00000
  N2 N 0.77729 0.15514 0.52912 1.00000
  N3 N 0.77729 0.84486 0.52912 1.00000
  N4 N 0.27729 0.65514 0.47088 1.00000
Get direct link