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KTe5

Alexandria ALEX

Alex-ID: agm005442142 · Space group: Cm (#8)

Basic Information

Formula
KTe5
Alex-ID
agm005442142
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
237.09
ų
Cell a
6.2761
Å
Cell b
6.2761
Å
Cell c
9.1409
Å
α angle
74.63
°
β angle
74.63
°
γ angle
43.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTe5
K
1.00 · 16.7%
Te
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-0.1451
eV/atom
Corrected total energy
-17.6812
eV
Raw total energy
-17.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_319_spg8

Decomposition

K2Te5 Te

Computed at

2023-03-21 08:46:41.398576

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: agm005442142).

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 agm005442142
data_agm005442142
_cell_length_a     6.27612
_cell_length_b     6.27612
_cell_length_c     9.14094
_cell_angle_alpha  74.63235
_cell_angle_beta   74.63235
_cell_angle_gamma  43.39499
_cell_volume       237.09352
_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 0.00990 0.00990 0.01919 1.00000
  Te1 Te 0.65183 0.65183 0.27366 1.00000
  Te2 Te 0.29767 0.29767 0.64623 1.00000
  Te3 Te 0.40118 0.40118 0.31791 1.00000
  Te4 Te 0.07008 0.07008 0.62281 1.00000
  Te5 Te 0.73601 0.73601 0.95353 1.00000
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