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KTl2Cl3

Alexandria ALEX

Alex-ID: agm033644567 · Space group: I4/mmm (#139)

Basic Information

Formula
KTl2Cl3
Alex-ID
agm033644567
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.56
ų
Cell a
10.2284
Å
Cell b
10.2284
Å
Cell c
10.2284
Å
α angle
154.19
°
β angle
154.19
°
γ angle
36.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2Cl3
K
1.00 · 16.7%
Tl
2.00 · 33.3%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.6280
eV/atom
Corrected total energy
-19.3642
eV
Raw total energy
-19.3642
eV

Electronic Structure

Indirect band gap
3.1458
eV
Direct band gap
3.1527
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

KTl3Cl4 K3TlCl4

Computed at

2024-11-23 23:34:24.731820

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: agm033644567).

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 agm033644567
data_agm033644567
_cell_length_a     10.22844
_cell_length_b     10.22844
_cell_length_c     10.22844
_cell_angle_alpha  154.19103
_cell_angle_beta   154.19103
_cell_angle_gamma  36.82200
_cell_volume       202.55847
_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 0.00000 1.00000
  Tl1 Tl 0.33419 0.33419 0.00000 1.00000
  Tl2 Tl 0.66581 0.66581 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.83738 0.83738 0.00000 1.00000
  Cl3 Cl 0.16262 0.16262 0.00000 1.00000
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