Navigation

HEAS Data Platform · Materials Science Database

K2Sn2OF6

Alexandria ALEX

Alex-ID: agm005285546 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
K2Sn2OF6
Alex-ID
agm005285546
Elements
4
Sites
22
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
422.22
ų
Cell a
10.2964
Å
Cell b
10.2964
Å
Cell c
10.2964
Å
α angle
92.33
°
β angle
92.33
°
γ angle
156.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sn2OF6
K
4.00 · 18.2%
Sn
4.00 · 18.2%
O
2.00 · 9.1%
F
12.00 · 54.5%

Energy & Stability

Energy above hull
0.3906
eV/atom
Formation energy
-2.4294
eV/atom
Corrected total energy
-100.8290
eV
Raw total energy
-99.4244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1806
eV
DOS at Fermi level
5.7632
Total magnetisation
2.0855
μB

Additional Information

Prototype ID

AB2C2D6_153_spg87

Decomposition

KSnF3 K2SnF6 SnO2

Computed at

2023-05-09 11:23:07.349480

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: agm005285546).

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 agm005285546
data_agm005285546
_cell_length_a     10.29638
_cell_length_b     10.29638
_cell_length_c     10.29638
_cell_angle_alpha  92.32910
_cell_angle_beta   92.32910
_cell_angle_gamma  156.73986
_cell_volume       422.22047
_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 0.33850 0.64207 0.98057 1.00000
  K2 K 0.66150 0.35793 0.01943 1.00000
  K3 K 0.35793 0.33850 0.69643 1.00000
  K4 K 0.64207 0.66150 0.30357 1.00000
  Sn1 Sn 0.96407 0.34798 0.31205 1.00000
  Sn2 Sn 0.03593 0.65202 0.68795 1.00000
  Sn3 Sn 0.65202 0.96407 0.61609 1.00000
  Sn4 Sn 0.34798 0.03593 0.38391 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  F1 F 0.75731 0.06060 0.81791 1.00000
  F2 F 0.24269 0.93940 0.18209 1.00000
  F3 F 0.93940 0.75731 0.69671 1.00000
  F4 F 0.06060 0.24269 0.30329 1.00000
  F5 F 0.45943 0.79705 0.25649 1.00000
  F6 F 0.54057 0.20295 0.74351 1.00000
  F7 F 0.20295 0.45943 0.66238 1.00000
  F8 F 0.79705 0.54057 0.33762 1.00000
  F9 F 0.84340 0.27065 0.11404 1.00000
  F10 F 0.15660 0.72935 0.88596 1.00000
  F11 F 0.72935 0.84340 0.57275 1.00000
  F12 F 0.27065 0.15660 0.42725 1.00000
Get direct link