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KY2TlTe4

Alexandria ALEX

Alex-ID: agm043244191 · Space group: P2/m (#10)

Basic Information

Formula
KY2TlTe4
Alex-ID
agm043244191
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
284.83
ų
Cell a
4.4768
Å
Cell b
7.7391
Å
Cell c
8.6196
Å
α angle
72.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KY2TlTe4
K
1.00 · 12.5%
Y
2.00 · 25.0%
Tl
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.2423
eV/atom
Corrected total energy
-38.8997
eV
Raw total energy
-38.8997
eV

Electronic Structure

Indirect band gap
1.1656
eV
Direct band gap
1.3351
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

K2Y3TlTe6 KY3(TlTe3)2

Computed at

2024-11-10 05:36:58.347652

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: agm043244191).

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 agm043244191
data_agm043244191
_cell_length_a     4.47676
_cell_length_b     7.73908
_cell_length_c     8.61956
_cell_angle_alpha  72.51145
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.82957
_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 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.26159 0.71168 1.00000
  Te2 Te 0.50000 0.73841 0.28832 1.00000
  Te3 Te 0.00000 0.23579 0.28958 1.00000
  Te4 Te 0.00000 0.76421 0.71042 1.00000
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