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K3TlTe3

Alexandria ALEX

Alex-ID: agm003544909 · Space group: C2/m (#12)

Basic Information

Formula
K3TlTe3
Alex-ID
agm003544909
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
613.48
ų
Cell a
8.9171
Å
Cell b
8.9171
Å
Cell c
8.5252
Å
α angle
94.88
°
β angle
94.88
°
γ angle
113.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TlTe3
K
6.00 · 42.9%
Tl
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.7529
eV/atom
Corrected total energy
-40.7356
eV
Raw total energy
-40.7356
eV

Electronic Structure

Indirect band gap
1.1738
eV
Direct band gap
1.2268
eV
DOS at Fermi level
-0.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_316_spg12

Decomposition

KTlTe KTe

Computed at

2022-04-25 20:39:54.463369

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: agm003544909).

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 agm003544909
data_agm003544909
_cell_length_a     8.91708
_cell_length_b     8.91708
_cell_length_c     8.52516
_cell_angle_alpha  94.88384
_cell_angle_beta   94.88384
_cell_angle_gamma  113.62986
_cell_volume       613.47619
_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 0.60028 0.60028 0.35522 1.00000
  K2 K 0.17085 0.82915 0.50000 1.00000
  K3 K 0.82915 0.17085 0.50000 1.00000
  K4 K 0.22779 0.77221 0.00000 1.00000
  K5 K 0.77221 0.22779 0.00000 1.00000
  K6 K 0.39972 0.39972 0.64478 1.00000
  Tl1 Tl 0.80915 0.80915 0.85608 1.00000
  Tl2 Tl 0.19085 0.19085 0.14392 1.00000
  Te1 Te 0.89599 0.89599 0.20163 1.00000
  Te2 Te 0.84767 0.53049 0.71671 1.00000
  Te3 Te 0.53049 0.84767 0.71671 1.00000
  Te4 Te 0.15233 0.46951 0.28329 1.00000
  Te5 Te 0.46951 0.15233 0.28329 1.00000
  Te6 Te 0.10401 0.10401 0.79837 1.00000
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