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NaS4N

Alexandria ALEX

Alex-ID: agm005776779 · Space group: C2/c (#15)

Basic Information

Formula
NaS4N
Alex-ID
agm005776779
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
320.69
ų
Cell a
6.0493
Å
Cell b
15.9311
Å
Cell c
8.7196
Å
α angle
156.00
°
β angle
81.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaS4N
Na
2.00 · 16.7%
S
8.00 · 66.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3850
eV/atom
Formation energy
-0.3540
eV/atom
Corrected total energy
-55.8103
eV
Raw total energy
-50.5026
eV

Electronic Structure

Indirect band gap
0.3013
eV
Direct band gap
0.3558
eV
DOS at Fermi level
0.4519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3191_spg15

Decomposition

NaS6 Na2S5 SN

Computed at

2023-07-30 22:26:19.560100

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: agm005776779).

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 agm005776779
data_agm005776779
_cell_length_a     6.04932
_cell_length_b     15.93106
_cell_length_c     8.71965
_cell_angle_alpha  155.99581
_cell_angle_beta   81.90052
_cell_angle_gamma  89.99994
_cell_volume       320.69169
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  S1 S 0.99631 0.92467 0.24947 1.00000
  S2 S 0.49631 0.32481 0.24947 1.00000
  S3 S 0.08004 0.53180 0.15556 1.00000
  S4 S 0.58004 0.62375 0.15556 1.00000
  S5 S 0.91996 0.46820 0.84444 1.00000
  S6 S 0.41996 0.37625 0.84444 1.00000
  S7 S 0.00369 0.07533 0.75053 1.00000
  S8 S 0.50369 0.67519 0.75053 1.00000
  N1 N 0.75000 0.15224 1.00000 1.00000
  N2 N 0.25000 0.84776 0.00000 1.00000
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