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KTeSe2

Alexandria ALEX

Alex-ID: agm005648529 · Space group: C2/c (#15)

Basic Information

Formula
KTeSe2
Alex-ID
agm005648529
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.60
ų
Cell a
6.3436
Å
Cell b
6.3436
Å
Cell c
7.3900
Å
α angle
112.71
°
β angle
112.71
°
γ angle
89.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTeSe2
K
2.00 · 25.0%
Te
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.4776
eV/atom
Corrected total energy
-26.2707
eV
Raw total energy
-26.2707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
2.8366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

KTeSe3 K2TeSe3 Te

Computed at

2023-07-12 04:18:56.222823

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: agm005648529).

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 agm005648529
data_agm005648529
_cell_length_a     6.34361
_cell_length_b     6.34361
_cell_length_c     7.39000
_cell_angle_alpha  112.71286
_cell_angle_beta   112.71284
_cell_angle_gamma  89.48231
_cell_volume       249.59807
_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 0.87433 0.12567 0.25000 1.00000
  K2 K 0.12567 0.87433 0.75000 1.00000
  Te1 Te 0.60848 0.39152 0.75000 1.00000
  Te2 Te 0.39152 0.60848 0.25000 1.00000
  Se1 Se 0.60459 0.81805 0.70151 1.00000
  Se2 Se 0.18195 0.39541 0.79849 1.00000
  Se3 Se 0.81805 0.60459 0.20151 1.00000
  Se4 Se 0.39541 0.18195 0.29849 1.00000
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