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S4NF

Alexandria ALEX

Alex-ID: agm005776644 · Space group: C2/c (#15)

Basic Information

Formula
S4NF
Alex-ID
agm005776644
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
339.02
ų
Cell a
8.9034
Å
Cell b
8.2596
Å
Cell c
10.3603
Å
α angle
113.49
°
β angle
36.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
S4NF
S
8.00 · 66.7%
N
2.00 · 16.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-0.5982
eV/atom
Corrected total energy
-58.9439
eV
Raw total energy
-53.6362
eV

Electronic Structure

Indirect band gap
0.4660
eV
Direct band gap
0.4660
eV
DOS at Fermi level
-0.2581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3190_spg15

Decomposition

SN S5F SF

Computed at

2023-07-30 23:37:37.072374

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: agm005776644).

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 agm005776644
data_agm005776644
_cell_length_a     8.90337
_cell_length_b     8.25963
_cell_length_c     10.36034
_cell_angle_alpha  113.49184
_cell_angle_beta   36.68499
_cell_angle_gamma  90.00006
_cell_volume       339.02457
_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 0.97839 0.91781 0.13430 1.00000
  S2 S 0.47839 0.21649 0.13430 1.00000
  S3 S 0.01573 0.69921 0.18147 1.00000
  S4 S 0.51573 0.48226 0.18147 1.00000
  S5 S 0.98427 0.30079 0.81853 1.00000
  S6 S 0.48427 0.51774 0.81853 1.00000
  S7 S 0.02161 0.08219 0.86570 1.00000
  S8 S 0.52161 0.78351 0.86570 1.00000
  N1 N 0.75000 0.06766 0.00000 1.00000
  N2 N 0.25000 0.93234 1.00000 1.00000
  F1 F 0.50000 0.00001 0.50000 1.00000
  F2 F 0.00000 0.50000 0.50000 1.00000
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