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Ag2S6F

Alexandria ALEX

Alex-ID: agm005672803 · Space group: C2/m (#12)

Basic Information

Formula
Ag2S6F
Alex-ID
agm005672803
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.78
ų
Cell a
4.0707
Å
Cell b
8.4659
Å
Cell c
8.4659
Å
α angle
101.15
°
β angle
111.30
°
γ angle
111.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2S6F
Ag
2.00 · 22.2%
S
6.00 · 66.7%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
-0.5205
eV/atom
Corrected total energy
-36.5723
eV
Raw total energy
-32.5915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2342_spg12

Decomposition

AgS2 SF4 AgS9

Computed at

2023-07-12 09:51:57.866146

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: agm005672803).

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 agm005672803
data_agm005672803
_cell_length_a     4.07067
_cell_length_b     8.46594
_cell_length_c     8.46594
_cell_angle_alpha  101.15226
_cell_angle_beta   111.30297
_cell_angle_gamma  111.30304
_cell_volume       234.77696
_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
  Ag1 Ag 0.50000 0.88754 0.11246 1.00000
  Ag2 Ag 0.50000 0.11246 0.88754 1.00000
  S1 S 0.00702 0.40412 0.14624 1.00000
  S2 S 0.99298 0.59588 0.85376 1.00000
  S3 S 0.68055 0.66208 0.66208 1.00000
  S4 S 0.00702 0.14624 0.40412 1.00000
  S5 S 0.99298 0.85376 0.59588 1.00000
  S6 S 0.31945 0.33792 0.33792 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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