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K2TlSnCl8

Alexandria ALEX

Alex-ID: agm004912486 · Space group: P2/m (#10)

Basic Information

Formula
K2TlSnCl8
Alex-ID
agm004912486
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
406.52
ų
Cell a
6.6940
Å
Cell b
6.7356
Å
Cell c
9.0508
Å
α angle
89.98
°
β angle
89.97
°
γ angle
95.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlSnCl8
K
2.00 · 16.7%
Tl
1.00 · 8.3%
Sn
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
-1.5962
eV/atom
Corrected total energy
-37.7584
eV
Raw total energy
-37.7584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
3.6417
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

TlCl2 K2SnCl6

Computed at

2022-12-23 09:36:39.969227

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: agm004912486).

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 agm004912486
data_agm004912486
_cell_length_a     6.69401
_cell_length_b     6.73557
_cell_length_c     9.05076
_cell_angle_alpha  89.98448
_cell_angle_beta   89.97496
_cell_angle_gamma  95.01002
_cell_volume       406.52106
_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 0.49940 0.49891 0.76573 1.00000
  K2 K 0.50060 0.50109 0.23427 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.12210 0.78498 0.19934 1.00000
  Cl2 Cl 0.67482 0.80100 0.99909 1.00000
  Cl3 Cl 0.87631 0.21353 0.19970 1.00000
  Cl4 Cl 0.87790 0.21502 0.80066 1.00000
  Cl5 Cl 0.32518 0.19900 0.00091 1.00000
  Cl6 Cl 0.12369 0.78647 0.80030 1.00000
  Cl7 Cl 0.68439 0.72764 0.50046 1.00000
  Cl8 Cl 0.31561 0.27236 0.49954 1.00000
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