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K2TlSbCl6

Alexandria ALEX

Alex-ID: agm057233098 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
K2TlSbCl6
Alex-ID
agm057233098
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
349.10
ų
Cell a
7.9585
Å
Cell b
7.9570
Å
Cell c
7.8415
Å
α angle
59.62
°
β angle
59.57
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlSbCl6
K
2.00 · 20.0%
Tl
1.00 · 10.0%
Sb
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.7139
eV/atom
Corrected total energy
-33.3550
eV
Raw total energy
-33.3550
eV

Electronic Structure

Indirect band gap
2.5346
eV
Direct band gap
2.5346
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

KTl3Cl4 K3Sb2Cl9 K3SbCl6

Computed at

2025-01-04 02:47:54

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: agm057233098).

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 agm057233098
data_agm057233098
_cell_length_a     7.95849
_cell_length_b     7.95699
_cell_length_c     7.84155
_cell_angle_alpha  59.62028
_cell_angle_beta   59.57007
_cell_angle_gamma  60.05101
_cell_volume       349.09705
_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 0.21567 0.21578 0.35284 1.00000
  K2 K 0.78433 0.78422 0.64716 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.20256 0.88567 0.24978 1.00000
  Cl2 Cl 0.88703 0.66149 0.24823 1.00000
  Cl3 Cl 0.66162 0.20170 0.25003 1.00000
  Cl4 Cl 0.11297 0.33851 0.75177 1.00000
  Cl5 Cl 0.33838 0.79830 0.74997 1.00000
  Cl6 Cl 0.79744 0.11433 0.75022 1.00000
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