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K2LiS2(O2F)2

Alexandria ALEX

Alex-ID: agm005246111 · Space group: Pm (#6)

Basic Information

Formula
K2LiS2(O2F)2
Alex-ID
agm005246111
Elements
5
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
215.17
ų
Cell a
5.5545
Å
Cell b
5.1445
Å
Cell c
7.9840
Å
α angle
70.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiS2(O2F)2
K
2.00 · 18.2%
Li
1.00 · 9.1%
S
2.00 · 18.2%
O
4.00 · 36.4%
F
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2160
eV/atom
Formation energy
-2.2026
eV/atom
Corrected total energy
-59.2759
eV
Raw total energy
-55.1398
eV

Electronic Structure

Indirect band gap
0.8476
eV
Direct band gap
1.0470
eV
DOS at Fermi level
-0.0951
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_27_spg6

Decomposition

K2SO4 KSO3F S8O KF LiF

Computed at

2023-04-21 10:49:39.344241

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: agm005246111).

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 agm005246111
data_agm005246111
_cell_length_a     5.55447
_cell_length_b     5.14453
_cell_length_c     7.98396
_cell_angle_alpha  70.58258
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.16651
_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
  K1 K 0.00000 0.83288 0.21561 1.00000
  K2 K 0.50000 0.23846 0.65753 1.00000
  Li1 Li 0.50000 0.64819 0.91297 1.00000
  S1 S 0.00000 0.55198 0.85238 1.00000
  S2 S 0.50000 0.28862 0.23353 1.00000
  O1 O 0.77778 0.65034 0.74639 1.00000
  O2 O 0.27246 0.34523 0.32235 1.00000
  O3 O 0.72754 0.34523 0.32235 1.00000
  O4 O 0.22222 0.65034 0.74639 1.00000
  F1 F 0.50000 0.93263 0.98670 1.00000
  F2 F 0.00000 0.21054 0.85565 1.00000
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