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As(S3F)2

Alexandria ALEX

Alex-ID: agm005668989 · Space group: C2/c (#15)

Basic Information

Formula
As(S3F)2
Alex-ID
agm005668989
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
332.56
ų
Cell a
7.6741
Å
Cell b
7.6741
Å
Cell c
6.8226
Å
α angle
65.48
°
β angle
65.48
°
γ angle
80.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As(S3F)2
As
2.00 · 11.1%
S
12.00 · 66.7%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.5385
eV/atom
Formation energy
-0.5587
eV/atom
Corrected total energy
-74.5666
eV
Raw total energy
-66.6051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2351_spg15

Decomposition

AsS15 S5F AsF3

Computed at

2023-07-14 11:18:54.030753

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: agm005668989).

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 agm005668989
data_agm005668989
_cell_length_a     7.67413
_cell_length_b     7.67413
_cell_length_c     6.82257
_cell_angle_alpha  65.48180
_cell_angle_beta   65.48180
_cell_angle_gamma  80.85320
_cell_volume       332.56007
_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
  As1 As 0.89917 0.10083 0.25000 1.00000
  As2 As 0.10083 0.89917 0.75000 1.00000
  S1 S 0.34473 0.68122 0.38373 1.00000
  S2 S 0.31878 0.65527 0.11627 1.00000
  S3 S 0.65527 0.31878 0.61627 1.00000
  S4 S 0.68122 0.34473 0.88373 1.00000
  S5 S 0.39349 0.12628 0.79143 1.00000
  S6 S 0.87372 0.60651 0.70857 1.00000
  S7 S 0.60651 0.87372 0.20857 1.00000
  S8 S 0.12628 0.39349 0.29143 1.00000
  S9 S 0.87445 0.80342 0.20792 1.00000
  S10 S 0.19658 0.12555 0.29208 1.00000
  S11 S 0.12555 0.19658 0.79208 1.00000
  S12 S 0.80342 0.87445 0.70792 1.00000
  F1 F 0.80561 0.48676 0.07769 1.00000
  F2 F 0.51324 0.19439 0.42231 1.00000
  F3 F 0.19439 0.51324 0.92231 1.00000
  F4 F 0.48676 0.80561 0.57769 1.00000
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