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K4TeS

Alexandria ALEX

Alex-ID: agm005806038 · Space group: P4/mmm (#123)

Basic Information

Formula
K4TeS
Alex-ID
agm005806038
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
240.97
ų
Cell a
5.5053
Å
Cell b
5.5061
Å
Cell c
7.9496
Å
α angle
89.98
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4TeS
K
4.00 · 66.7%
Te
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.1353
eV/atom
Corrected total energy
-18.4898
eV
Raw total energy
-17.8263
eV

Electronic Structure

Indirect band gap
2.0692
eV
Direct band gap
2.1080
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0560
μB

Additional Information

Prototype ID

ABC4_169_spg123

Decomposition

K2S K2Te

Computed at

2023-08-05 04:20:52.082555

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: agm005806038).

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 agm005806038
data_agm005806038
_cell_length_a     5.50535
_cell_length_b     5.50607
_cell_length_c     7.94957
_cell_angle_alpha  89.98373
_cell_angle_beta   89.99233
_cell_angle_gamma  90.00111
_cell_volume       240.97401
_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 0.50122 0.99706 0.26842 1.00000
  K2 K 0.50139 0.99750 0.72783 1.00000
  K3 K 0.00141 0.49746 0.72780 1.00000
  K4 K 0.00119 0.49711 0.26847 1.00000
  Te1 Te 0.50130 0.49728 0.99815 1.00000
  S1 S 0.00129 0.99731 0.49817 1.00000
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