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KTl2ZnCl5

Alexandria ALEX

Alex-ID: agm018488684 · Space group: I4/mcm (#140)

Basic Information

Formula
KTl2ZnCl5
Alex-ID
agm018488684
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
533.88
ų
Cell a
8.4814
Å
Cell b
8.4814
Å
Cell c
9.5401
Å
α angle
63.63
°
β angle
116.37
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2ZnCl5
K
2.00 · 11.1%
Tl
4.00 · 22.2%
Zn
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.6153
eV/atom
Corrected total energy
-55.8393
eV
Raw total energy
-55.8393
eV

Electronic Structure

Indirect band gap
3.2040
eV
Direct band gap
3.2040
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tl2ZnCl4 K2ZnCl4 TlCl

Computed at

2025-03-02 08:22:17

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: agm018488684).

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 agm018488684
data_agm018488684
_cell_length_a     8.48139
_cell_length_b     8.48139
_cell_length_c     9.54006
_cell_angle_alpha  63.62892
_cell_angle_beta   116.37108
_cell_angle_gamma  89.97491
_cell_volume       533.88200
_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 0.75018 0.75018 0.50000 1.00000
  K2 K 0.24982 0.24982 0.50000 1.00000
  Tl1 Tl 0.66300 0.66300 0.00000 1.00000
  Tl2 Tl 0.83679 0.16321 0.99928 1.00000
  Tl3 Tl 0.16321 0.83679 0.00072 1.00000
  Tl4 Tl 0.33700 0.33700 0.00000 1.00000
  Zn1 Zn 0.24978 0.75022 0.50024 1.00000
  Zn2 Zn 0.75022 0.24978 0.49976 1.00000
  Cl1 Cl 0.49484 0.50516 0.68738 1.00000
  Cl2 Cl 0.80776 0.19224 0.31228 1.00000
  Cl3 Cl 0.50516 0.49484 0.31262 1.00000
  Cl4 Cl 0.00485 0.69260 0.31283 1.00000
  Cl5 Cl 0.30740 0.99515 0.31283 1.00000
  Cl6 Cl 0.99515 0.30740 0.68717 1.00000
  Cl7 Cl 0.69260 0.00485 0.68717 1.00000
  Cl8 Cl 0.19224 0.80776 0.68772 1.00000
  Cl9 Cl 0.50000 0.00000 0.00000 1.00000
  Cl10 Cl 0.00000 0.50000 0.00000 1.00000
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