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SiSF2

Alexandria ALEX

Alex-ID: agm005704828 · Space group: Pnna (#52)

Basic Information

Formula
SiSF2
Alex-ID
agm005704828
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
360.98
ų
Cell a
4.9605
Å
Cell b
5.8057
Å
Cell c
12.5347
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSF2
Si
4.00 · 25.0%
S
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-2.5726
eV/atom
Corrected total energy
-90.7286
eV
Raw total energy
-88.0748
eV

Electronic Structure

Indirect band gap
4.4824
eV
Direct band gap
4.4824
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9022_spg52

Decomposition

SiS2 SiF4

Computed at

2023-07-14 15:45:51.548181

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: agm005704828).

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 agm005704828
data_agm005704828
_cell_length_a     4.96046
_cell_length_b     5.80567
_cell_length_c     12.53468
_cell_angle_alpha  89.98118
_cell_angle_beta   89.99976
_cell_angle_gamma  90.01953
_cell_volume       360.98410
_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
  Si1 Si 0.00028 0.25014 0.33735 1.00000
  Si2 Si 0.99972 0.74986 0.66265 1.00000
  Si3 Si 0.50028 0.24988 0.16253 1.00000
  Si4 Si 0.49972 0.75012 0.83747 1.00000
  S1 S 0.74962 0.52001 0.75015 1.00000
  S2 S 0.25038 0.47999 0.24985 1.00000
  S3 S 0.24976 0.97997 0.74995 1.00000
  S4 S 0.75024 0.02003 0.25005 1.00000
  F1 F 0.32532 0.08248 0.08860 1.00000
  F2 F 0.67468 0.91752 0.91140 1.00000
  F3 F 0.82545 0.41754 0.41128 1.00000
  F4 F 0.17455 0.58246 0.58872 1.00000
  F5 F 0.32479 0.58292 0.91157 1.00000
  F6 F 0.67521 0.41708 0.08843 1.00000
  F7 F 0.82493 0.91704 0.58855 1.00000
  F8 F 0.17507 0.08296 0.41145 1.00000
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