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KLa3(TlTe3)2

Alexandria ALEX

Alex-ID: agm040388207 · Space group: C2/m (#12)

Basic Information

Formula
KLa3(TlTe3)2
Alex-ID
agm040388207
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
464.88
ų
Cell a
8.1092
Å
Cell b
8.1092
Å
Cell c
8.5996
Å
α angle
80.94
°
β angle
99.06
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa3(TlTe3)2
K
1.00 · 8.3%
La
3.00 · 25.0%
Tl
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2711
eV/atom
Corrected total energy
-54.7200
eV
Raw total energy
-54.7200
eV

Electronic Structure

Indirect band gap
1.5196
eV
Direct band gap
1.8669
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

KLa3(TlTe3)2

Computed at

2025-01-22 17:24:14

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: agm040388207).

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 agm040388207
data_agm040388207
_cell_length_a     8.10920
_cell_length_b     8.10920
_cell_length_c     8.59963
_cell_angle_alpha  80.93827
_cell_angle_beta   99.06173
_cell_angle_gamma  60.01304
_cell_volume       464.88105
_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 0.50000 1.00000
  La1 La 0.16659 0.16659 0.00000 1.00000
  La2 La 0.83341 0.83341 0.00000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.33332 0.33332 0.50000 1.00000
  Tl2 Tl 0.66668 0.66668 0.50000 1.00000
  Te1 Te 0.42883 0.90670 0.78045 1.00000
  Te2 Te 0.24244 0.75756 0.22009 1.00000
  Te3 Te 0.57117 0.09330 0.21955 1.00000
  Te4 Te 0.09330 0.57117 0.78045 1.00000
  Te5 Te 0.75756 0.24244 0.77991 1.00000
  Te6 Te 0.90670 0.42883 0.21955 1.00000
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