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CsKSn2F6

Alexandria ALEX

Alex-ID: agm004977181 · Space group: C2/c (#15)

Basic Information

Formula
CsKSn2F6
Alex-ID
agm004977181
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
449.35
ų
Cell a
8.8852
Å
Cell b
8.6766
Å
Cell c
8.6766
Å
α angle
58.63
°
β angle
57.44
°
γ angle
57.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKSn2F6
Cs
2.00 · 10.0%
K
2.00 · 10.0%
Sn
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-2.7721
eV/atom
Corrected total energy
-92.4171
eV
Raw total energy
-92.4171
eV

Electronic Structure

Indirect band gap
3.1431
eV
Direct band gap
3.1855
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_784_spg15

Decomposition

KSnF3 CsSnF3

Computed at

2022-07-23 04:48:34.485055

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: agm004977181).

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 agm004977181
data_agm004977181
_cell_length_a     8.88524
_cell_length_b     8.67659
_cell_length_c     8.67659
_cell_angle_alpha  58.62939
_cell_angle_beta   57.43874
_cell_angle_gamma  57.43874
_cell_volume       449.34698
_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
  Cs1 Cs 0.25000 0.81154 0.18846 1.00000
  Cs2 Cs 0.75000 0.18846 0.81154 1.00000
  K1 K 0.25000 0.29541 0.70459 1.00000
  K2 K 0.75000 0.70459 0.29541 1.00000
  Sn1 Sn 0.21893 0.76573 0.72786 1.00000
  Sn2 Sn 0.28107 0.27214 0.23427 1.00000
  Sn3 Sn 0.78107 0.23427 0.27214 1.00000
  Sn4 Sn 0.71893 0.72786 0.76573 1.00000
  F1 F 0.23324 0.96791 0.77953 1.00000
  F2 F 0.26676 0.22047 0.03209 1.00000
  F3 F 0.76676 0.03209 0.22047 1.00000
  F4 F 0.73324 0.77953 0.96791 1.00000
  F5 F 0.32963 0.94503 0.39849 1.00000
  F6 F 0.17037 0.60151 0.05497 1.00000
  F7 F 0.67037 0.05497 0.60151 1.00000
  F8 F 0.82963 0.39849 0.94503 1.00000
  F9 F 0.00793 0.66210 0.58971 1.00000
  F10 F 0.49207 0.41029 0.33790 1.00000
  F11 F 0.99207 0.33790 0.41029 1.00000
  F12 F 0.50793 0.58971 0.66210 1.00000
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