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K2LiS2(O2F)2

Alexandria ALEX

Alex-ID: agm005271817 · Space group: P1 (#1)

Basic Information

Formula
K2LiS2(O2F)2
Alex-ID
agm005271817
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
220.07
ų
Cell a
5.4965
Å
Cell b
5.8923
Å
Cell c
8.3052
Å
α angle
67.02
°
β angle
115.62
°
γ angle
108.01
°

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
0.1561
eV/atom
Formation energy
-2.2626
eV/atom
Corrected total energy
-59.9351
eV
Raw total energy
-55.7990
eV

Electronic Structure

Indirect band gap
0.9297
eV
Direct band gap
1.0039
eV
DOS at Fermi level
-0.0802
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_50_spg1

Decomposition

K2SO4 KSO3F S8O KF LiF

Computed at

2024-10-15 20:48:52

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: agm005271817).

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 agm005271817
data_agm005271817
_cell_length_a     5.49651
_cell_length_b     5.89232
_cell_length_c     8.30523
_cell_angle_alpha  67.01782
_cell_angle_beta   115.62011
_cell_angle_gamma  108.00618
_cell_volume       220.07395
_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 0.64819 0.85865 0.41496 1.00000
  K2 K 0.17453 0.45117 0.63373 1.00000
  Li1 Li 0.66895 0.09273 0.80132 1.00000
  S1 S 0.05629 0.23236 0.18882 1.00000
  S2 S 0.15545 0.80749 0.91300 1.00000
  O1 O 0.92761 0.95783 0.77065 1.00000
  O2 O 0.00072 0.31878 0.31161 1.00000
  O3 O 0.79984 0.13215 0.05758 1.00000
  O4 O 0.34552 0.81484 0.82109 1.00000
  F1 F 0.15314 0.91478 0.36299 1.00000
  F2 F 0.65310 0.40881 0.63166 1.00000
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