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K2LiS2(O2F)2

Alexandria ALEX

Alex-ID: agm005251276 · Space group: P1 (#1)

Basic Information

Formula
K2LiS2(O2F)2
Alex-ID
agm005251276
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.98
ų
Cell a
5.4238
Å
Cell b
6.2689
Å
Cell c
7.5485
Å
α angle
91.66
°
β angle
102.75
°
γ angle
115.36
°

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
0.1551
eV/atom
Formation energy
-2.2635
eV/atom
Corrected total energy
-59.9459
eV
Raw total energy
-55.8098
eV

Electronic Structure

Indirect band gap
1.0470
eV
Direct band gap
1.1351
eV
DOS at Fermi level
-0.0313
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_48_spg1

Decomposition

K2SO4 KSO3F S8O KF LiF

Computed at

2024-10-06 01:02:04

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: agm005251276).

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 agm005251276
data_agm005251276
_cell_length_a     5.42382
_cell_length_b     6.26886
_cell_length_c     7.54852
_cell_angle_alpha  91.66216
_cell_angle_beta   102.74540
_cell_angle_gamma  115.36099
_cell_volume       223.97697
_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 0.81713 0.65025 0.42046 1.00000
  K2 K 0.24931 0.38116 0.67285 1.00000
  Li1 Li 0.66081 0.09573 0.79363 1.00000
  S1 S 0.09267 0.31394 0.17393 1.00000
  S2 S 0.08518 0.84860 0.88701 1.00000
  O1 O 0.89790 0.93800 0.75933 1.00000
  O2 O 0.21309 0.51970 0.32205 1.00000
  O3 O 0.81359 0.27472 0.06082 1.00000
  O4 O 0.29051 0.82306 0.78760 1.00000
  F1 F 0.98907 0.07842 0.31274 1.00000
  F2 F 0.69629 0.32641 0.64291 1.00000
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