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K5Y3Te8

Alexandria ALEX

Alex-ID: agm009351896 · Space group: R-3m (#166)

Basic Information

Formula
K5Y3Te8
Alex-ID
agm009351896
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
604.20
ų
Cell a
9.8899
Å
Cell b
9.8899
Å
Cell c
9.8899
Å
α angle
54.99
°
β angle
54.99
°
γ angle
54.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Y3Te8
K
5.00 · 31.3%
Y
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-1.1715
eV/atom
Corrected total energy
-68.7780
eV
Raw total energy
-68.7780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3396
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

KYTe2 KTe

Computed at

2024-05-09 23:46:35.821391

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: agm009351896).

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 agm009351896
data_agm009351896
_cell_length_a     9.88986
_cell_length_b     9.88986
_cell_length_c     9.88986
_cell_angle_alpha  54.98613
_cell_angle_beta   54.98613
_cell_angle_gamma  54.98613
_cell_volume       604.20147
_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 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.79044 0.24838 0.24838 1.00000
  Te2 Te 0.24838 0.79044 0.24838 1.00000
  Te3 Te 0.24838 0.24838 0.79044 1.00000
  Te4 Te 0.76390 0.76390 0.76390 1.00000
  Te5 Te 0.20956 0.75162 0.75162 1.00000
  Te6 Te 0.75162 0.20956 0.75162 1.00000
  Te7 Te 0.75162 0.75162 0.20956 1.00000
  Te8 Te 0.23610 0.23610 0.23610 1.00000
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