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K6SnCl8

Alexandria ALEX

Alex-ID: agm045237928 · Space group: Fm-3m (#225)

Basic Information

Formula
K6SnCl8
Alex-ID
agm045237928
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
515.34
ų
Cell a
8.9992
Å
Cell b
8.9992
Å
Cell c
8.9992
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6SnCl8
K
6.00 · 40.0%
Sn
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0967
eV/atom
Corrected total energy
-52.0972
eV
Raw total energy
-52.0972
eV

Electronic Structure

Indirect band gap
3.7503
eV
Direct band gap
3.8103
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

K6SnCl8

Computed at

2024-12-17 03:27:02

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: agm045237928).

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 agm045237928
data_agm045237928
_cell_length_a     8.99918
_cell_length_b     8.99918
_cell_length_c     8.99918
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       515.34068
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.50000 0.00000 1.00000
  K5 K 0.00000 0.00000 0.50000 1.00000
  K6 K 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.25000 0.25000 0.25000 1.00000
  Cl2 Cl 0.75000 0.75000 0.75000 1.00000
  Cl3 Cl 0.27350 0.72650 0.27350 1.00000
  Cl4 Cl 0.72650 0.27350 0.72650 1.00000
  Cl5 Cl 0.27350 0.27350 0.72650 1.00000
  Cl6 Cl 0.72650 0.72650 0.27350 1.00000
  Cl7 Cl 0.27350 0.72650 0.72650 1.00000
  Cl8 Cl 0.72650 0.27350 0.27350 1.00000
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