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H6S2F

Alexandria ALEX

Alex-ID: agm005687684 · Space group: C2/c (#15)

Basic Information

Formula
H6S2F
Alex-ID
agm005687684
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
245.53
ų
Cell a
11.4620
Å
Cell b
8.6568
Å
Cell c
8.6568
Å
α angle
50.11
°
β angle
32.79
°
γ angle
32.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6S2F
H
12.00 · 66.7%
S
4.00 · 22.2%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2723
eV/atom
Formation energy
-0.4757
eV/atom
Corrected total energy
-66.7905
eV
Raw total energy
-64.1366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.3169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2520_spg15

Decomposition

H3S H2S HF

Computed at

2023-07-07 09:46:29.122204

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: agm005687684).

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 agm005687684
data_agm005687684
_cell_length_a     11.46198
_cell_length_b     8.65684
_cell_length_c     8.65679
_cell_angle_alpha  50.10781
_cell_angle_beta   32.78683
_cell_angle_gamma  32.78643
_cell_volume       245.53088
_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 0.53002 0.59992 0.61628 1.00000
  H2 H 0.96998 0.38373 0.40008 1.00000
  H3 H 0.46998 0.40008 0.38372 1.00000
  H4 H 0.03002 0.61627 0.59992 1.00000
  H5 H 0.85000 0.90819 0.40673 1.00000
  H6 H 0.65000 0.59327 0.09181 1.00000
  H7 H 0.15000 0.09181 0.59327 1.00000
  H8 H 0.35000 0.40673 0.90819 1.00000
  H9 H 0.06583 0.80499 0.06891 1.00000
  H10 H 0.43417 0.93109 0.19501 1.00000
  H11 H 0.93417 0.19501 0.93109 1.00000
  H12 H 0.56583 0.06891 0.80499 1.00000
  S1 S 0.24220 0.68667 0.81062 1.00000
  S2 S 0.25780 0.18938 0.31333 1.00000
  S3 S 0.75780 0.31333 0.18938 1.00000
  S4 S 0.74220 0.81062 0.68667 1.00000
  F1 F 0.25000 0.43879 0.56121 1.00000
  F2 F 0.75000 0.56121 0.43879 1.00000
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