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K2SnF6

Alexandria ALEX

Alex-ID: agm005583166 · Space group: P2_1/c (#14)

Basic Information

Formula
K2SnF6
Alex-ID
agm005583166
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
332.39
ų
Cell a
6.3084
Å
Cell b
7.2162
Å
Cell c
7.8344
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnF6
K
4.00 · 22.2%
Sn
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-3.0521
eV/atom
Corrected total energy
-84.3984
eV
Raw total energy
-84.3984
eV

Electronic Structure

Indirect band gap
5.0987
eV
Direct band gap
5.1035
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1092_spg14

Decomposition

K2SnF6

Computed at

2023-07-07 04:08:57.036588

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: agm005583166).

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 agm005583166
data_agm005583166
_cell_length_a     6.30838
_cell_length_b     7.21616
_cell_length_c     7.83442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.24999
_cell_volume       332.39197
_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 0.13305 0.31171 0.54721 1.00000
  K2 K 0.36695 0.18829 0.04721 1.00000
  K3 K 0.63305 0.81171 0.95279 1.00000
  K4 K 0.86695 0.68829 0.45279 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  F1 F 0.19410 0.78721 0.03263 1.00000
  F2 F 0.13516 0.42630 0.20853 1.00000
  F3 F 0.24695 0.04018 0.36590 1.00000
  F4 F 0.25305 0.45982 0.86590 1.00000
  F5 F 0.36484 0.07370 0.70853 1.00000
  F6 F 0.30590 0.71279 0.53263 1.00000
  F7 F 0.80590 0.21279 0.96737 1.00000
  F8 F 0.86484 0.57370 0.79147 1.00000
  F9 F 0.75305 0.95982 0.63410 1.00000
  F10 F 0.74695 0.54018 0.13410 1.00000
  F11 F 0.63516 0.92630 0.29147 1.00000
  F12 F 0.69410 0.28721 0.46737 1.00000
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