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K(TlCl2)2

Alexandria ALEX

Alex-ID: agm096152677 · Space group: P2/m (#10)

Basic Information

Formula
K(TlCl2)2
Alex-ID
agm096152677
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
265.91
ų
Cell a
4.3826
Å
Cell b
7.7151
Å
Cell c
7.8645
Å
α angle
89.64
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(TlCl2)2
K
1.00 · 14.3%
Tl
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-1.4509
eV/atom
Corrected total energy
-21.0067
eV
Raw total energy
-21.0067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2150
eV
DOS at Fermi level
4.4628
Total magnetisation
0.7246
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

KTlCl3 TlCl

Computed at

2025-04-10 15:58:19

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: agm096152677).

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 agm096152677
data_agm096152677
_cell_length_a     4.38257
_cell_length_b     7.71514
_cell_length_c     7.86451
_cell_angle_alpha  89.64256
_cell_angle_beta   90.01113
_cell_angle_gamma  90.00757
_cell_volume       265.91064
_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 0.99971 0.50042 0.99907 1.00000
  Tl1 Tl 0.99991 0.00052 0.00061 1.00000
  Tl2 Tl 0.50023 0.99913 0.50037 1.00000
  Cl1 Cl 0.49975 0.77809 0.86166 1.00000
  Cl2 Cl 0.00005 0.78714 0.28508 1.00000
  Cl3 Cl 0.00044 0.21198 0.71473 1.00000
  Cl4 Cl 0.49990 0.22272 0.13849 1.00000
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