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K10Te4Se

Alexandria ALEX

Alex-ID: agm005999215 · Space group: I4/m (#87)

Basic Information

Formula
K10Te4Se
Alex-ID
agm005999215
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
668.35
ų
Cell a
8.1216
Å
Cell b
9.9390
Å
Cell c
9.9390
Å
α angle
80.39
°
β angle
65.88
°
γ angle
65.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K10Te4Se
K
10.00 · 66.7%
Te
4.00 · 26.7%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.0376
eV/atom
Corrected total energy
-42.6437
eV
Raw total energy
-42.6437
eV

Electronic Structure

Indirect band gap
2.1358
eV
Direct band gap
2.1575
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

K2Se K2Te

Computed at

2023-08-08 04:18:28.722127

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: agm005999215).

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 agm005999215
data_agm005999215
_cell_length_a     8.12160
_cell_length_b     9.93896
_cell_length_c     9.93896
_cell_angle_alpha  80.39047
_cell_angle_beta   65.88471
_cell_angle_gamma  65.88471
_cell_volume       668.34927
_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 0.25000 0.50000 0.50000 1.00000
  K2 K 0.66060 0.29117 0.90321 1.00000
  K3 K 0.04823 0.09679 0.29117 1.00000
  K4 K 0.43619 0.90321 0.70883 1.00000
  K5 K 0.85499 0.70883 0.09679 1.00000
  K6 K 0.33940 0.70883 0.09679 1.00000
  K7 K 0.75000 0.50000 0.50000 1.00000
  K8 K 0.14501 0.29117 0.90321 1.00000
  K9 K 0.56381 0.09679 0.29117 1.00000
  K10 K 0.95177 0.90321 0.70883 1.00000
  Te1 Te 0.39922 0.80255 0.39900 1.00000
  Te2 Te 0.79822 0.60100 0.80255 1.00000
  Te3 Te 0.20178 0.39900 0.19745 1.00000
  Te4 Te 0.60078 0.19745 0.60100 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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