Navigation

HEAS Data Platform · Materials Science Database

KTe4

Alexandria ALEX

Alex-ID: agm005408978 · Space group: I4/mmm (#139)

Basic Information

Formula
KTe4
Alex-ID
agm005408978
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.35
ų
Cell a
10.5692
Å
Cell b
10.5692
Å
Cell c
10.5692
Å
α angle
155.92
°
β angle
155.92
°
γ angle
34.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTe4
K
1.00 · 20.0%
Te
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2140
eV/atom
Formation energy
-0.1576
eV/atom
Corrected total energy
-14.4570
eV
Raw total energy
-14.4570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

K2Te5 Te

Computed at

2023-03-17 16:33:23.741045

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: agm005408978).

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 agm005408978
data_agm005408978
_cell_length_a     10.56923
_cell_length_b     10.56923
_cell_length_c     10.56923
_cell_angle_alpha  155.91962
_cell_angle_beta   155.91962
_cell_angle_gamma  34.31529
_cell_volume       196.35320
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.25000 0.50000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
  Te3 Te 0.56771 0.56771 0.00000 1.00000
  Te4 Te 0.43229 0.43229 0.00000 1.00000
Get direct link