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KLi2TeS4

Alexandria ALEX

Alex-ID: agm004870004 · Space group: P1 (#1)

Basic Information

Formula
KLi2TeS4
Alex-ID
agm004870004
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
419.89
ų
Cell a
8.6743
Å
Cell b
8.3372
Å
Cell c
8.3385
Å
α angle
112.70
°
β angle
119.39
°
γ angle
102.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2TeS4
K
2.00 · 12.5%
Li
4.00 · 25.0%
Te
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
-0.9337
eV/atom
Corrected total energy
-64.1021
eV
Raw total energy
-58.7944
eV

Electronic Structure

Indirect band gap
0.3272
eV
Direct band gap
0.4616
eV
DOS at Fermi level
0.5968
Total magnetisation
2.0126
μB

Additional Information

Prototype ID

ABC2D4_647_spg1

Decomposition

KS3 Li2TeS3 K2TeS3 Li2S

Computed at

2023-01-26 09:13:40.776605

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: agm004870004).

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 agm004870004
data_agm004870004
_cell_length_a     8.67429
_cell_length_b     8.33724
_cell_length_c     8.33847
_cell_angle_alpha  112.70184
_cell_angle_beta   119.39183
_cell_angle_gamma  102.24710
_cell_volume       419.89258
_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 0.99290 0.52751 0.00238 1.00000
  K2 K 0.95179 0.49807 0.45534 1.00000
  Li1 Li 0.58011 0.97237 0.04373 1.00000
  Li2 Li 0.59712 0.98016 0.55545 1.00000
  Li3 Li 0.95549 0.09795 0.56312 1.00000
  Li4 Li 0.45846 0.32182 0.85508 1.00000
  Te1 Te 0.47823 0.53038 0.59131 1.00000
  Te2 Te 0.06013 0.02669 0.96110 1.00000
  S1 S 0.28238 0.88477 0.04670 1.00000
  S2 S 0.67797 0.17121 0.42803 1.00000
  S3 S 0.35906 0.76735 0.57068 1.00000
  S4 S 0.66646 0.16200 0.91271 1.00000
  S5 S 0.68575 0.69264 0.98825 1.00000
  S6 S 0.80718 0.80534 0.55888 1.00000
  S7 S 0.20069 0.25592 0.47876 1.00000
  S8 S 0.24629 0.30583 0.98847 1.00000
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