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KInSn2F8

Alexandria ALEX

Alex-ID: agm004909810 · Space group: P-1 (#2)

Basic Information

Formula
KInSn2F8
Alex-ID
agm004909810
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.94
ų
Cell a
4.3142
Å
Cell b
5.9893
Å
Cell c
8.1597
Å
α angle
95.12
°
β angle
93.90
°
γ angle
93.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KInSn2F8
K
1.00 · 8.3%
In
1.00 · 8.3%
Sn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-2.7358
eV/atom
Corrected total energy
-56.0718
eV
Raw total energy
-56.0718
eV

Electronic Structure

Indirect band gap
2.8867
eV
Direct band gap
3.0006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_538_spg2

Decomposition

KIn2F7 KSn2F5 SnF2

Computed at

2022-12-20 09:27:47.553159

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: agm004909810).

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 agm004909810
data_agm004909810
_cell_length_a     4.31423
_cell_length_b     5.98929
_cell_length_c     8.15966
_cell_angle_alpha  95.11512
_cell_angle_beta   93.89998
_cell_angle_gamma  93.86428
_cell_volume       208.93966
_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 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.51100 0.53127 0.75065 1.00000
  Sn2 Sn 0.48900 0.46873 0.24935 1.00000
  F1 F 0.05903 0.80765 0.19348 1.00000
  F2 F 0.55106 0.80176 0.95874 1.00000
  F3 F 0.98610 0.28589 0.20920 1.00000
  F4 F 0.94097 0.19235 0.80652 1.00000
  F5 F 0.44894 0.19824 0.04126 1.00000
  F6 F 0.01390 0.71411 0.79080 1.00000
  F7 F 0.48738 0.73707 0.55225 1.00000
  F8 F 0.51262 0.26293 0.44775 1.00000
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