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KY3(TlTe3)2

Alexandria ALEX

Alex-ID: agm034235762 · Space group: C2/m (#12)

Basic Information

Formula
KY3(TlTe3)2
Alex-ID
agm034235762
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.20
ų
Cell a
10.6736
Å
Cell b
10.6736
Å
Cell c
9.6880
Å
α angle
70.66
°
β angle
70.66
°
γ angle
24.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KY3(TlTe3)2
K
1.00 · 8.3%
Y
3.00 · 25.0%
Tl
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.1848
eV/atom
Corrected total energy
-58.2919
eV
Raw total energy
-58.2919
eV

Electronic Structure

Indirect band gap
1.1699
eV
Direct band gap
1.3254
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KY3(TlTe3)2

Computed at

2024-11-02 00:21:05.813663

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: agm034235762).

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 agm034235762
data_agm034235762
_cell_length_a     10.67359
_cell_length_b     10.67359
_cell_length_c     9.68800
_cell_angle_alpha  70.66447
_cell_angle_beta   70.66447
_cell_angle_gamma  24.16932
_cell_volume       425.20371
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.83268 0.83268 0.83233 1.00000
  Y3 Y 0.16732 0.16732 0.16767 1.00000
  Tl1 Tl 0.83303 0.83303 0.33386 1.00000
  Tl2 Tl 0.16697 0.16697 0.66614 1.00000
  Te1 Te 0.32443 0.32443 0.06236 1.00000
  Te2 Te 0.65878 0.65878 0.39707 1.00000
  Te3 Te 0.67557 0.67557 0.93764 1.00000
  Te4 Te 0.99133 0.99133 0.72746 1.00000
  Te5 Te 0.00867 0.00867 0.27254 1.00000
  Te6 Te 0.34122 0.34122 0.60293 1.00000
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