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S6Cl2F

Alexandria ALEX

Alex-ID: agm005692999 · Space group: C2/c (#15)

Basic Information

Formula
S6Cl2F
Alex-ID
agm005692999
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
543.55
ų
Cell a
10.3799
Å
Cell b
10.3799
Å
Cell c
6.8011
Å
α angle
59.69
°
β angle
59.69
°
γ angle
79.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
S6Cl2F
S
12.00 · 66.7%
Cl
4.00 · 22.2%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.7168
eV/atom
Corrected total energy
-70.2890
eV
Raw total energy
-62.3275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2360_spg15

Decomposition

S5ClF SCl

Computed at

2023-07-14 15:44:07.580053

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: agm005692999).

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 agm005692999
data_agm005692999
_cell_length_a     10.37995
_cell_length_b     10.37995
_cell_length_c     6.80114
_cell_angle_alpha  59.69389
_cell_angle_beta   59.69389
_cell_angle_gamma  79.54130
_cell_volume       543.54811
_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 0.29863 0.67748 0.41806 1.00000
  S2 S 0.32252 0.70137 0.08194 1.00000
  S3 S 0.70137 0.32252 0.58194 1.00000
  S4 S 0.67748 0.29863 0.91806 1.00000
  S5 S 0.32950 0.99559 0.95539 1.00000
  S6 S 0.00441 0.67050 0.54461 1.00000
  S7 S 0.67050 0.00441 0.04461 1.00000
  S8 S 0.99559 0.32950 0.45539 1.00000
  S9 S 0.09904 0.71083 0.15897 1.00000
  S10 S 0.28917 0.90096 0.34103 1.00000
  S11 S 0.90096 0.28917 0.84103 1.00000
  S12 S 0.71083 0.09904 0.65897 1.00000
  Cl1 Cl 0.68954 0.79268 0.07517 1.00000
  Cl2 Cl 0.20732 0.31046 0.42483 1.00000
  Cl3 Cl 0.31046 0.20732 0.92483 1.00000
  Cl4 Cl 0.79268 0.68954 0.57517 1.00000
  F1 F 0.74291 0.25709 0.25000 1.00000
  F2 F 0.25709 0.74291 0.75000 1.00000
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