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K6TeSe2

Alexandria ALEX

Alex-ID: agm017121786 · Space group: Immm (#71)

Basic Information

Formula
K6TeSe2
Alex-ID
agm017121786
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
368.65
ų
Cell a
9.6518
Å
Cell b
9.6518
Å
Cell c
9.6518
Å
α angle
146.42
°
β angle
131.57
°
γ angle
60.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6TeSe2
K
6.00 · 66.7%
Te
1.00 · 11.1%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.0704
eV/atom
Corrected total energy
-26.3698
eV
Raw total energy
-26.3698
eV

Electronic Structure

Indirect band gap
2.0935
eV
Direct band gap
2.0935
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C6_43_spg12

Decomposition

K2Se K2Te

Computed at

2024-11-10 05:03:19.638073

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: agm017121786).

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 agm017121786
data_agm017121786
_cell_length_a     9.65182
_cell_length_b     9.65182
_cell_length_c     9.65182
_cell_angle_alpha  146.41832
_cell_angle_beta   131.56805
_cell_angle_gamma  60.22421
_cell_volume       368.65018
_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 0.42960 0.67209 0.75751 1.00000
  K2 K 0.08542 0.32791 0.75751 1.00000
  K3 K 0.57040 0.32791 0.24249 1.00000
  K4 K 0.26478 0.00000 0.26478 1.00000
  K5 K 0.91458 0.67209 0.24249 1.00000
  K6 K 0.73522 0.00000 0.73522 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.66791 0.16791 0.50000 1.00000
  Se2 Se 0.33209 0.83209 0.50000 1.00000
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