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K2SnCl6

Alexandria ALEX

Alex-ID: agm011498077 · Space group: C2/m (#12)

Basic Information

Formula
K2SnCl6
Alex-ID
agm011498077
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.07
ų
Cell a
7.2530
Å
Cell b
7.2530
Å
Cell c
7.3619
Å
α angle
59.93
°
β angle
59.93
°
γ angle
59.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnCl6
K
2.00 · 22.2%
Sn
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.8519
eV/atom
Corrected total energy
-30.3979
eV
Raw total energy
-30.3979
eV

Electronic Structure

Indirect band gap
2.7120
eV
Direct band gap
2.7152
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

K2SnCl6

Computed at

2024-07-21 04:13:39.141872

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: agm011498077).

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 agm011498077
data_agm011498077
_cell_length_a     7.25301
_cell_length_b     7.25301
_cell_length_c     7.36193
_cell_angle_alpha  59.92919
_cell_angle_beta   59.92919
_cell_angle_gamma  59.29212
_cell_volume       272.06626
_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 0.75202 0.75202 0.25516 1.00000
  K2 K 0.24798 0.24798 0.74484 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.23438 0.23438 0.19603 1.00000
  Cl2 Cl 0.76562 0.76562 0.80397 1.00000
  Cl3 Cl 0.72042 0.20541 0.30349 1.00000
  Cl4 Cl 0.79459 0.27958 0.69651 1.00000
  Cl5 Cl 0.27958 0.79459 0.69651 1.00000
  Cl6 Cl 0.20541 0.72042 0.30349 1.00000
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