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K3TlTe2

Alexandria ALEX

Alex-ID: agm003422643 · Space group: Ibam (#72)

Basic Information

Formula
K3TlTe2
Alex-ID
agm003422643
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
493.44
ų
Cell a
7.3903
Å
Cell b
7.3917
Å
Cell c
10.4359
Å
α angle
110.74
°
β angle
110.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TlTe2
K
6.00 · 50.0%
Tl
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.8137
eV/atom
Corrected total energy
-33.6773
eV
Raw total energy
-33.6773
eV

Electronic Structure

Indirect band gap
1.1536
eV
Direct band gap
1.2517
eV
DOS at Fermi level
-0.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

KTlTe K2Te

Computed at

2022-02-13 10:22:05.118990

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: agm003422643).

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 agm003422643
data_agm003422643
_cell_length_a     7.39032
_cell_length_b     7.39174
_cell_length_c     10.43585
_cell_angle_alpha  110.74144
_cell_angle_beta   110.73726
_cell_angle_gamma  90.00000
_cell_volume       493.44355
_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 0.41181 0.68004 0.36007 1.00000
  K2 K 0.58819 0.31996 0.63993 1.00000
  K3 K 0.05174 0.81996 0.63993 1.00000
  K4 K 0.94826 0.18004 0.36007 1.00000
  K5 K 0.50000 0.75000 0.00000 1.00000
  K6 K 0.50000 0.25000 0.00000 1.00000
  Tl1 Tl 0.00000 0.25000 0.00000 1.00000
  Tl2 Tl 0.00000 0.75000 0.00000 1.00000
  Te1 Te 0.37532 0.12544 0.25088 1.00000
  Te2 Te 0.62468 0.87456 0.74912 1.00000
  Te3 Te 0.12444 0.37456 0.74912 1.00000
  Te4 Te 0.87556 0.62544 0.25088 1.00000
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