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KTl3Cl4

Alexandria ALEX

Alex-ID: agm017449237 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
KTl3Cl4
Alex-ID
agm017449237
Elements
3
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
542.52
ų
Cell a
6.4710
Å
Cell b
6.4710
Å
Cell c
12.9560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl3Cl4
K
2.00 · 12.5%
Tl
6.00 · 37.5%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5498
eV/atom
Corrected total energy
-51.2292
eV
Raw total energy
-51.2292
eV

Electronic Structure

Indirect band gap
3.0041
eV
Direct band gap
3.0041
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_616_spg44

Decomposition

KTl3Cl4

Computed at

2024-12-08 06:02:47

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: agm017449237).

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 agm017449237
data_agm017449237
_cell_length_a     6.47101
_cell_length_b     6.47104
_cell_length_c     12.95601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       542.52174
_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 0.74763 0.00000 1.00000
  K2 K 0.50000 0.25237 0.50000 1.00000
  Tl1 Tl 0.50000 0.24748 0.00000 1.00000
  Tl2 Tl 0.00000 0.24966 0.25003 1.00000
  Tl3 Tl 0.50000 0.75034 0.24997 1.00000
  Tl4 Tl 0.00000 0.75252 0.50000 1.00000
  Tl5 Tl 0.50000 0.75034 0.75003 1.00000
  Tl6 Tl 0.00000 0.24966 0.74997 1.00000
  Cl1 Cl 0.00000 0.24795 0.00000 1.00000
  Cl2 Cl 0.50000 0.74674 0.00000 1.00000
  Cl3 Cl 0.00000 0.74898 0.24556 1.00000
  Cl4 Cl 0.50000 0.25102 0.25444 1.00000
  Cl5 Cl 0.00000 0.25326 0.50000 1.00000
  Cl6 Cl 0.50000 0.75205 0.50000 1.00000
  Cl7 Cl 0.50000 0.25102 0.74556 1.00000
  Cl8 Cl 0.00000 0.74898 0.75444 1.00000
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