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H2S6F

Alexandria ALEX

Alex-ID: agm005772879 · Space group: P-1 (#2)

Basic Information

Formula
H2S6F
Alex-ID
agm005772879
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
219.94
ų
Cell a
19.2138
Å
Cell b
8.2149
Å
Cell c
4.9314
Å
α angle
39.30
°
β angle
153.42
°
γ angle
132.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2S6F
H
2.00 · 22.2%
S
6.00 · 66.7%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.6992
eV/atom
Corrected total energy
-38.9574
eV
Raw total energy
-34.9767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2454_spg2

Decomposition

HS8 H2S5 HF

Computed at

2023-07-07 09:57:57.940134

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: agm005772879).

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 agm005772879
data_agm005772879
_cell_length_a     19.21380
_cell_length_b     8.21491
_cell_length_c     4.93143
_cell_angle_alpha  39.29581
_cell_angle_beta   153.41832
_cell_angle_gamma  132.09836
_cell_volume       219.94165
_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
  H1 H 0.92091 0.17105 0.35774 1.00000
  H2 H 0.07909 0.82895 0.64226 1.00000
  S1 S 0.17793 0.62938 0.40231 1.00000
  S2 S 0.72107 0.12472 0.31052 1.00000
  S3 S 0.82207 0.37062 0.59769 1.00000
  S4 S 0.49345 0.11030 0.65461 1.00000
  S5 S 0.27893 0.87528 0.68948 1.00000
  S6 S 0.50655 0.88970 0.34539 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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