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K3Tl3SnCl8

Alexandria ALEX

Alex-ID: agm044467929 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3Tl3SnCl8
Alex-ID
agm044467929
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
530.62
ų
Cell a
9.1125
Å
Cell b
9.1125
Å
Cell c
9.1125
Å
α angle
59.63
°
β angle
59.63
°
γ angle
59.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl3SnCl8
K
3.00 · 20.0%
Tl
3.00 · 20.0%
Sn
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.7145
eV/atom
Corrected total energy
-50.1567
eV
Raw total energy
-50.1567
eV

Electronic Structure

Indirect band gap
3.1876
eV
Direct band gap
3.2175
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

KTl3Cl4 K6SnCl8 KSnCl3

Computed at

2025-01-17 20:38:17

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: agm044467929).

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 agm044467929
data_agm044467929
_cell_length_a     9.11254
_cell_length_b     9.11254
_cell_length_c     9.11254
_cell_angle_alpha  59.63480
_cell_angle_beta   59.63480
_cell_angle_gamma  59.63480
_cell_volume       530.62043
_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
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.75283 0.75283 0.75283 1.00000
  Cl2 Cl 0.24717 0.24717 0.24717 1.00000
  Cl3 Cl 0.27527 0.27527 0.73083 1.00000
  Cl4 Cl 0.72473 0.72473 0.26917 1.00000
  Cl5 Cl 0.73083 0.27527 0.27527 1.00000
  Cl6 Cl 0.26917 0.72473 0.72473 1.00000
  Cl7 Cl 0.27527 0.73083 0.27527 1.00000
  Cl8 Cl 0.72473 0.26917 0.72473 1.00000
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