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K6SnI8

Alexandria ALEX

Alex-ID: agm005996918 · Space group: R-3 (#148)

Basic Information

Formula
K6SnI8
Alex-ID
agm005996918
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
678.63
ų
Cell a
9.3048
Å
Cell b
9.3048
Å
Cell c
9.3048
Å
α angle
69.13
°
β angle
69.13
°
γ angle
69.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6SnI8
K
6.00 · 40.0%
Sn
1.00 · 6.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-1.2549
eV/atom
Corrected total energy
-41.8412
eV
Raw total energy
-41.8412
eV

Electronic Structure

Indirect band gap
3.0820
eV
Direct band gap
3.1340
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

K6SnI8

Computed at

2023-08-31 05:25:48.043653

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: agm005996918).

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 agm005996918
data_agm005996918
_cell_length_a     9.30485
_cell_length_b     9.30485
_cell_length_c     9.30485
_cell_angle_alpha  69.12578
_cell_angle_beta   69.12578
_cell_angle_gamma  69.12579
_cell_volume       678.62848
_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 0.05996 0.47535 0.69643 1.00000
  K2 K 0.30357 0.94004 0.52465 1.00000
  K3 K 0.52465 0.30357 0.94004 1.00000
  K4 K 0.47535 0.69643 0.05996 1.00000
  K5 K 0.69643 0.05996 0.47535 1.00000
  K6 K 0.94004 0.52465 0.30357 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16679 0.66888 0.90036 1.00000
  I2 I 0.09964 0.83321 0.33112 1.00000
  I3 I 0.33112 0.09964 0.83321 1.00000
  I4 I 0.66105 0.66105 0.66105 1.00000
  I5 I 0.33895 0.33895 0.33895 1.00000
  I6 I 0.66888 0.90036 0.16679 1.00000
  I7 I 0.90036 0.16679 0.66888 1.00000
  I8 I 0.83321 0.33112 0.09964 1.00000
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