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K4TeSe12

Alexandria ALEX

Alex-ID: agm099485377 · Space group: P1 (#1)

Basic Information

Formula
K4TeSe12
Alex-ID
agm099485377
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
582.10
ų
Cell a
5.7705
Å
Cell b
10.8436
Å
Cell c
9.6938
Å
α angle
98.71
°
β angle
83.89
°
γ angle
78.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4TeSe12
K
4.00 · 23.5%
Te
1.00 · 5.9%
Se
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.4672
eV/atom
Corrected total energy
-57.3802
eV
Raw total energy
-57.3802
eV

Electronic Structure

Indirect band gap
0.6916
eV
Direct band gap
0.9113
eV
DOS at Fermi level
-0.1884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1178_spg1

Decomposition

K2Se5 K2TeSe3 Se

Computed at

2025-04-22 05:55:46

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: agm099485377).

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 agm099485377
data_agm099485377
_cell_length_a     5.77047
_cell_length_b     10.84363
_cell_length_c     9.69378
_cell_angle_alpha  98.71129
_cell_angle_beta   83.89430
_cell_angle_gamma  78.68818
_cell_volume       582.10050
_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 0.08263 0.97994 0.00716 1.00000
  K2 K 0.06201 0.44716 0.03696 1.00000
  K3 K 0.96331 0.02382 0.48830 1.00000
  K4 K 0.97246 0.53830 0.46116 1.00000
  Te1 Te 0.60613 0.28095 0.30738 1.00000
  Se1 Se 0.57183 0.24769 0.74783 1.00000
  Se2 Se 0.61702 0.69593 0.94834 1.00000
  Se3 Se 0.51452 0.41234 0.60869 1.00000
  Se4 Se 0.43317 0.75471 0.51459 1.00000
  Se5 Se 0.51163 0.82778 0.29716 1.00000
  Se6 Se 0.50244 0.50867 0.26200 1.00000
  Se7 Se 0.51204 0.92099 0.69688 1.00000
  Se8 Se 0.34461 0.61677 0.81134 1.00000
  Se9 Se 0.06439 0.22538 0.26542 1.00000
  Se10 Se 0.93035 0.77753 0.22938 1.00000
  Se11 Se 0.97279 0.20377 0.79088 1.00000
  Se12 Se 0.83866 0.78828 0.77654 1.00000
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