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Li3(TiS2)4

Alexandria ALEX

Alex-ID: agm005698518 · Space group: C2/m (#12)

Basic Information

Formula
Li3(TiS2)4
Alex-ID
agm005698518
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.64
ų
Cell a
6.9332
Å
Cell b
7.0062
Å
Cell c
7.0062
Å
α angle
90.84
°
β angle
119.06
°
γ angle
119.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(TiS2)4
Li
3.00 · 20.0%
Ti
4.00 · 26.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-1.6919
eV/atom
Corrected total energy
-95.7187
eV
Raw total energy
-90.4110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6255
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

LiTiS2 Li(TiS2)2

Computed at

2023-06-29 18:07:33.839117

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: agm005698518).

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 agm005698518
data_agm005698518
_cell_length_a     6.93322
_cell_length_b     7.00615
_cell_length_c     7.00615
_cell_angle_alpha  90.83791
_cell_angle_beta   119.06204
_cell_angle_gamma  119.06205
_cell_volume       245.63999
_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 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  S1 S 0.48216 0.23479 0.23479 1.00000
  S2 S 0.00000 0.75165 0.24835 1.00000
  S3 S 0.99568 0.25124 0.25124 1.00000
  S4 S 0.50000 0.75170 0.24830 1.00000
  S5 S 0.50000 0.24830 0.75170 1.00000
  S6 S 0.00432 0.74876 0.74876 1.00000
  S7 S 1.00000 0.24835 0.75165 1.00000
  S8 S 0.51784 0.76521 0.76521 1.00000
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