Navigation

HEAS Data Platform · Materials Science Database

KSO3F

Alexandria ALEX

Alex-ID: agm002228516 · Space group: C2/m (#12)

Basic Information

Formula
KSO3F
Alex-ID
agm002228516
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.93
ų
Cell a
4.9483
Å
Cell b
6.7705
Å
Cell c
6.7705
Å
α angle
85.03
°
β angle
76.85
°
γ angle
76.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSO3F
K
2.00 · 16.7%
S
2.00 · 16.7%
O
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-2.3628
eV/atom
Corrected total energy
-71.4028
eV
Raw total energy
-65.8621
eV

Electronic Structure

Indirect band gap
5.1074
eV
Direct band gap
5.1969
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_99_spg12

Decomposition

KSO3F

Computed at

2018-07-20 19:14:48

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: agm002228516).

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 agm002228516
data_agm002228516
_cell_length_a     4.94827
_cell_length_b     6.77052
_cell_length_c     6.77052
_cell_angle_alpha  85.02748
_cell_angle_beta   76.84562
_cell_angle_gamma  76.84562
_cell_volume       214.93499
_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 0.74793 0.25207 1.00000
  K2 K 1.00000 0.25207 0.74793 1.00000
  S1 S 0.63346 0.27360 0.27360 1.00000
  S2 S 0.36654 0.72640 0.72640 1.00000
  O1 O 0.30392 0.53095 0.80149 1.00000
  O2 O 0.69608 0.19851 0.46905 1.00000
  O3 O 0.29896 0.87890 0.87890 1.00000
  O4 O 0.70104 0.12110 0.12110 1.00000
  O5 O 0.30392 0.80149 0.53095 1.00000
  O6 O 0.69608 0.46905 0.19851 1.00000
  F1 F 0.27952 0.32737 0.32737 1.00000
  F2 F 0.72048 0.67263 0.67263 1.00000
Get direct link