Navigation

HEAS Data Platform · Materials Science Database

LiS4F

Alexandria ALEX

Alex-ID: agm005751966 · Space group: C2/c (#15)

Basic Information

Formula
LiS4F
Alex-ID
agm005751966
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
298.23
ų
Cell a
6.6546
Å
Cell b
3.7815
Å
Cell c
12.0395
Å
α angle
80.96
°
β angle
89.28
°
γ angle
85.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiS4F
Li
2.00 · 16.7%
S
8.00 · 66.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-1.2160
eV/atom
Corrected total energy
-54.2807
eV
Raw total energy
-48.9730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
2.0907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3111_spg15

Decomposition

SF LiS13 LiF

Computed at

2023-07-29 02:34:51.955977

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: agm005751966).

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 agm005751966
data_agm005751966
_cell_length_a     6.65464
_cell_length_b     3.78149
_cell_length_c     12.03949
_cell_angle_alpha  80.95973
_cell_angle_beta   89.28107
_cell_angle_gamma  85.38131
_cell_volume       298.23250
_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
  Li1 Li 0.25000 0.11785 0.76431 1.00000
  Li2 Li 0.75000 0.88215 0.23569 1.00000
  S1 S 0.84596 0.23908 0.86823 1.00000
  S2 S 0.65404 0.89269 0.86823 1.00000
  S3 S 0.65393 0.00634 0.64151 1.00000
  S4 S 0.34607 0.99366 0.35849 1.00000
  S5 S 0.15393 0.64784 0.35850 1.00000
  S6 S 0.34596 0.10731 0.13177 1.00000
  S7 S 0.84607 0.35216 0.64150 1.00000
  S8 S 0.15404 0.76092 0.13177 1.00000
  F1 F 0.75000 0.38201 0.23598 1.00000
  F2 F 0.25000 0.61799 0.76402 1.00000
Get direct link