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K3YTe5

Alexandria ALEX

Alex-ID: agm072163702 · Space group: P1 (#1)

Basic Information

Formula
K3YTe5
Alex-ID
agm072163702
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
350.60
ų
Cell a
6.2491
Å
Cell b
5.9610
Å
Cell c
10.5674
Å
α angle
76.47
°
β angle
66.91
°
γ angle
89.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3YTe5
K
3.00 · 33.3%
Y
1.00 · 11.1%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.9018
eV/atom
Corrected total energy
-33.5942
eV
Raw total energy
-33.5942
eV

Electronic Structure

Indirect band gap
0.8410
eV
Direct band gap
0.9018
eV
DOS at Fermi level
-0.0503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_865_spg8

Decomposition

KYTe2 K2Te3

Computed at

2024-09-24 12:58:23.786918

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: agm072163702).

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 agm072163702
data_agm072163702
_cell_length_a     6.24905
_cell_length_b     5.96096
_cell_length_c     10.56741
_cell_angle_alpha  76.46723
_cell_angle_beta   66.90629
_cell_angle_gamma  89.36983
_cell_volume       350.60305
_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 0.59795 0.63731 0.12422 1.00000
  K2 K 0.69246 0.84688 0.70729 1.00000
  K3 K 0.97360 0.57361 0.39140 1.00000
  Y1 Y 0.10926 0.25825 0.87302 1.00000
  Te1 Te 0.56541 0.23259 0.93012 1.00000
  Te2 Te 0.02137 0.16253 0.19615 1.00000
  Te3 Te 0.11622 0.77527 0.82815 1.00000
  Te4 Te 0.38359 0.44795 0.53746 1.00000
  Te5 Te 0.54014 0.06551 0.41218 1.00000
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