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KTl2TeO6

Alexandria ALEX

Alex-ID: agm004949751 · Space group: R3 (#146)

Basic Information

Formula
KTl2TeO6
Alex-ID
agm004949751
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
162.68
ų
Cell a
5.8307
Å
Cell b
5.8321
Å
Cell c
6.4670
Å
α angle
63.24
°
β angle
63.24
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2TeO6
K
1.00 · 10.0%
Tl
2.00 · 20.0%
Te
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.4023
eV/atom
Corrected total energy
-52.7490
eV
Raw total energy
-48.5353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Tl6TeO12 Tl2TeO6 K2TeO4 Tl2TeO3

Computed at

2022-07-30 13:50:05.496274

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: agm004949751).

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 agm004949751
data_agm004949751
_cell_length_a     5.83066
_cell_length_b     5.83214
_cell_length_c     6.46704
_cell_angle_alpha  63.23919
_cell_angle_beta   63.24244
_cell_angle_gamma  59.99488
_cell_volume       162.68207
_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 0.80183 0.80194 0.59418 1.00000
  Tl1 Tl 0.53386 0.53357 0.39889 1.00000
  Tl2 Tl 0.01018 0.01009 0.96970 1.00000
  Te1 Te 0.32712 0.32725 0.01840 1.00000
  O1 O 0.56009 0.23863 0.21472 1.00000
  O2 O 0.23877 0.98677 0.21454 1.00000
  O3 O 0.98681 0.56011 0.21464 1.00000
  O4 O 0.36295 0.68351 0.79664 1.00000
  O5 O 0.68355 0.15670 0.79670 1.00000
  O6 O 0.15644 0.36302 0.79678 1.00000
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