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KLa(TlI3)2

Alexandria ALEX

Alex-ID: agm014940910 · Space group: R3 (#146)

Basic Information

Formula
KLa(TlI3)2
Alex-ID
agm014940910
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
504.36
ų
Cell a
9.1722
Å
Cell b
9.1722
Å
Cell c
9.1722
Å
α angle
56.72
°
β angle
56.72
°
γ angle
56.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa(TlI3)2
K
1.00 · 10.0%
La
1.00 · 10.0%
Tl
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.1713
eV/atom
Corrected total energy
-31.7756
eV
Raw total energy
-31.7756
eV

Electronic Structure

Indirect band gap
2.6908
eV
Direct band gap
2.7016
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_227_spg1

Decomposition

LaTl2I5 K2LaI5 TlI

Computed at

2025-01-21 01:06:31

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: agm014940910).

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 agm014940910
data_agm014940910
_cell_length_a     9.17225
_cell_length_b     9.17225
_cell_length_c     9.17225
_cell_angle_alpha  56.72249
_cell_angle_beta   56.72249
_cell_angle_gamma  56.72249
_cell_volume       504.35652
_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 0.18173 0.18173 0.18173 1.00000
  La1 La 0.67370 0.67370 0.67370 1.00000
  Tl1 Tl 0.47745 0.47745 0.47745 1.00000
  Tl2 Tl 0.98624 0.98624 0.98624 1.00000
  I1 I 0.42382 0.03494 0.78530 1.00000
  I2 I 0.78530 0.42382 0.03494 1.00000
  I3 I 0.03494 0.78530 0.42382 1.00000
  I4 I 0.58337 0.87529 0.30169 1.00000
  I5 I 0.30169 0.58337 0.87529 1.00000
  I6 I 0.87529 0.30169 0.58337 1.00000
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