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Na(SN3)2

Alexandria ALEX

Alex-ID: agm005754062 · Space group: C2/m (#12)

Basic Information

Formula
Na(SN3)2
Alex-ID
agm005754062
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.88
ų
Cell a
8.7181
Å
Cell b
3.4617
Å
Cell c
9.6845
Å
α angle
79.85
°
β angle
49.67
°
γ angle
114.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(SN3)2
Na
1.00 · 11.1%
S
2.00 · 22.2%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3201
eV/atom
Formation energy
-0.0516
eV/atom
Corrected total energy
-57.7529
eV
Raw total energy
-56.4260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2895_spg12

Decomposition

N2 Na(SN)2

Computed at

2023-07-09 02:11:45.781868

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: agm005754062).

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 agm005754062
data_agm005754062
_cell_length_a     8.71805
_cell_length_b     3.46169
_cell_length_c     9.68455
_cell_angle_alpha  79.84659
_cell_angle_beta   49.67428
_cell_angle_gamma  114.22720
_cell_volume       156.88397
_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
  Na1 Na 0.00000 1.00000 0.00000 1.00000
  S1 S 0.69081 0.27046 0.84819 1.00000
  S2 S 0.30919 0.72955 0.15181 1.00000
  N1 N 0.52820 0.72139 0.63995 1.00000
  N2 N 0.47180 0.27861 0.36005 1.00000
  N3 N 0.94904 0.33286 0.22458 1.00000
  N4 N 0.26591 0.97939 0.56428 1.00000
  N5 N 0.73409 0.02061 0.43572 1.00000
  N6 N 0.05096 0.66714 0.77542 1.00000
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