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LiTe3S7

Alexandria ALEX

Alex-ID: agm005963479 · Space group: C2/m (#12)

Basic Information

Formula
LiTe3S7
Alex-ID
agm005963479
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.70
ų
Cell a
6.9142
Å
Cell b
6.2254
Å
Cell c
6.2254
Å
α angle
107.32
°
β angle
99.49
°
γ angle
99.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTe3S7
Li
1.00 · 9.1%
Te
3.00 · 27.3%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
-0.3151
eV/atom
Corrected total energy
-43.6969
eV
Raw total energy
-39.0527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_123_spg12

Decomposition

TeS2 Li2TeS3 LiS13

Computed at

2023-08-12 02:07:25.660744

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: agm005963479).

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 agm005963479
data_agm005963479
_cell_length_a     6.91422
_cell_length_b     6.22536
_cell_length_c     6.22540
_cell_angle_alpha  107.32454
_cell_angle_beta   99.49152
_cell_angle_gamma  99.49113
_cell_volume       245.70139
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.78843 0.21157 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 1.00000 0.21157 0.78843 1.00000
  S1 S 0.15118 0.24245 0.24246 1.00000
  S2 S 0.29457 0.05059 0.62108 1.00000
  S3 S 0.70543 0.37892 0.94941 1.00000
  S4 S 0.29457 0.62108 0.05059 1.00000
  S5 S 0.00000 0.50000 0.50000 1.00000
  S6 S 0.70543 0.94941 0.37892 1.00000
  S7 S 0.84882 0.75754 0.75755 1.00000
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