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K2Tl3Cl5

Alexandria ALEX

Alex-ID: agm045492242 · Space group: C2/m (#12)

Basic Information

Formula
K2Tl3Cl5
Alex-ID
agm045492242
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.22
ų
Cell a
7.9025
Å
Cell b
7.9025
Å
Cell c
11.2122
Å
α angle
61.80
°
β angle
61.80
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl3Cl5
K
2.00 · 20.0%
Tl
3.00 · 30.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.6902
eV/atom
Corrected total energy
-32.4742
eV
Raw total energy
-32.4742
eV

Electronic Structure

Indirect band gap
3.4152
eV
Direct band gap
3.4656
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_230_spg12

Decomposition

KTl3Cl4 K3TlCl4

Computed at

2024-11-07 03:44:29.865728

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: agm045492242).

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 agm045492242
data_agm045492242
_cell_length_a     7.90254
_cell_length_b     7.90254
_cell_length_c     11.21215
_cell_angle_alpha  61.80151
_cell_angle_beta   61.80151
_cell_angle_gamma  33.50930
_cell_volume       336.21553
_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 0.40064 0.40064 0.90158 1.00000
  K2 K 0.59936 0.59936 0.09842 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.20099 0.20099 0.70219 1.00000
  Tl3 Tl 0.79901 0.79901 0.29781 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.59686 0.59686 0.60672 1.00000
  Cl3 Cl 0.40314 0.40314 0.39328 1.00000
  Cl4 Cl 0.80126 0.80126 0.80724 1.00000
  Cl5 Cl 0.19874 0.19874 0.19276 1.00000
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