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K4TaTe5

Alexandria ALEX

Alex-ID: agm003660180 · Space group: I4 (#79)

Basic Information

Formula
K4TaTe5
Alex-ID
agm003660180
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
412.67
ų
Cell a
7.1395
Å
Cell b
8.3991
Å
Cell c
8.3991
Å
α angle
79.59
°
β angle
64.85
°
γ angle
64.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4TaTe5
K
4.00 · 40.0%
Ta
1.00 · 10.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.7061
eV/atom
Corrected total energy
-39.0304
eV
Raw total energy
-39.0304
eV

Electronic Structure

Indirect band gap
0.0039
eV
Direct band gap
0.2331
eV
DOS at Fermi level
3.1059
Total magnetisation
0.8732
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

K3TaTe4 KTe

Computed at

2022-04-06 17:17:36.306359

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: agm003660180).

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 agm003660180
data_agm003660180
_cell_length_a     7.13946
_cell_length_b     8.39909
_cell_length_c     8.39909
_cell_angle_alpha  79.59314
_cell_angle_beta   64.84846
_cell_angle_gamma  64.84846
_cell_volume       412.67291
_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 0.40974 0.38865 0.78305 1.00000
  K2 K 0.79840 0.78305 0.61135 1.00000
  K3 K 0.19279 0.21695 0.38865 1.00000
  K4 K 0.58145 0.61135 0.21695 1.00000
  Ta1 Ta 0.09343 0.00000 0.00000 1.00000
  Te1 Te 0.91505 0.31414 0.84287 1.00000
  Te2 Te 0.22919 0.84287 0.68586 1.00000
  Te3 Te 0.75792 0.15713 0.31414 1.00000
  Te4 Te 0.07206 0.68586 0.15713 1.00000
  Te5 Te 0.46027 1.00000 1.00000 1.00000
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