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K3(TlTe2)2

Alexandria ALEX

Alex-ID: agm005642283 · Space group: C2/c (#15)

Basic Information

Formula
K3(TlTe2)2
Alex-ID
agm005642283
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
764.67
ų
Cell a
7.9921
Å
Cell b
9.9139
Å
Cell c
9.9139
Å
α angle
76.91
°
β angle
88.49
°
γ angle
88.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(TlTe2)2
K
6.00 · 33.3%
Tl
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.6170
eV/atom
Corrected total energy
-52.3180
eV
Raw total energy
-52.3180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

Tl2Te KTe

Computed at

2023-06-27 07:12:00.776449

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: agm005642283).

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 agm005642283
data_agm005642283
_cell_length_a     7.99205
_cell_length_b     9.91390
_cell_length_c     9.91390
_cell_angle_alpha  76.91246
_cell_angle_beta   88.49313
_cell_angle_gamma  88.49313
_cell_volume       764.66783
_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 0.96763 0.00715 0.74967 1.00000
  K2 K 0.53237 0.25033 0.99285 1.00000
  K3 K 0.03237 0.99285 0.25033 1.00000
  K4 K 0.46763 0.74967 0.00715 1.00000
  K5 K 0.25000 0.39779 0.60221 1.00000
  K6 K 0.75000 0.60221 0.39779 1.00000
  Tl1 Tl 0.41378 0.82852 0.57499 1.00000
  Tl2 Tl 0.08622 0.42501 0.17148 1.00000
  Tl3 Tl 0.58622 0.17148 0.42501 1.00000
  Tl4 Tl 0.91378 0.57499 0.82852 1.00000
  Te1 Te 0.45972 0.05999 0.72080 1.00000
  Te2 Te 0.04028 0.27920 0.94001 1.00000
  Te3 Te 0.54028 0.94001 0.27920 1.00000
  Te4 Te 0.95972 0.72080 0.05999 1.00000
  Te5 Te 0.06390 0.74016 0.56802 1.00000
  Te6 Te 0.43610 0.43198 0.25984 1.00000
  Te7 Te 0.93610 0.25984 0.43198 1.00000
  Te8 Te 0.56390 0.56802 0.74016 1.00000
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