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K(TeSe2)2

Alexandria ALEX

Alex-ID: agm003458702 · Space group: C2 (#5)

Basic Information

Formula
K(TeSe2)2
Alex-ID
agm003458702
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
490.36
ų
Cell a
8.2760
Å
Cell b
8.2783
Å
Cell c
9.1422
Å
α angle
119.10
°
β angle
109.36
°
γ angle
95.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(TeSe2)2
K
2.00 · 14.3%
Te
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.2523
eV/atom
Corrected total energy
-46.2286
eV
Raw total energy
-46.2286
eV

Electronic Structure

Indirect band gap
0.5452
eV
Direct band gap
0.5895
eV
DOS at Fermi level
-0.1050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_906_spg74

Decomposition

KTeSe3 TeSe

Computed at

2022-02-17 20:52:09.013754

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: agm003458702).

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 agm003458702
data_agm003458702
_cell_length_a     8.27597
_cell_length_b     8.27829
_cell_length_c     9.14221
_cell_angle_alpha  119.10206
_cell_angle_beta   109.35522
_cell_angle_gamma  95.56495
_cell_volume       490.36493
_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 0.19147 0.69148 0.50014 1.00000
  K2 K 0.10924 0.10918 0.99998 1.00000
  Te1 Te 0.58485 0.31867 0.73309 1.00000
  Te2 Te 0.58564 0.85170 0.26696 1.00000
  Te3 Te 0.70254 0.35307 0.25207 1.00000
  Te4 Te 0.10103 0.45054 0.74786 1.00000
  Se1 Se 0.92923 0.18244 0.30207 1.00000
  Se2 Se 0.39795 0.58060 0.24438 1.00000
  Se3 Se 0.88035 0.62720 0.69795 1.00000
  Se4 Se 0.77832 0.08424 0.66572 1.00000
  Se5 Se 0.41857 0.11263 0.33431 1.00000
  Se6 Se 0.33601 0.15364 0.75546 1.00000
  Se7 Se 0.40732 0.69732 0.86991 1.00000
  Se8 Se 0.82747 0.53727 0.13010 1.00000
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