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LiTi2S3

Alexandria ALEX

Alex-ID: agm003427445 · Space group: C2/m (#12)

Basic Information

Formula
LiTi2S3
Alex-ID
agm003427445
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.74
ų
Cell a
4.9046
Å
Cell b
4.9502
Å
Cell c
8.0339
Å
α angle
90.46
°
β angle
107.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi2S3
Li
2.00 · 16.7%
Ti
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-1.6670
eV/atom
Corrected total energy
-80.1761
eV
Raw total energy
-76.1953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.1181
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB2C3_393_spg65

Decomposition

Ti3S4 TiS Li2S

Computed at

2022-02-13 13:02:34.264929

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: agm003427445).

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 agm003427445
data_agm003427445
_cell_length_a     4.90457
_cell_length_b     4.95022
_cell_length_c     8.03393
_cell_angle_alpha  90.46230
_cell_angle_beta   107.77266
_cell_angle_gamma  90.00000
_cell_volume       185.73783
_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 0.42892 0.24728 0.85784 1.00000
  Li2 Li 0.57108 0.75272 0.14216 1.00000
  Ti1 Ti 0.24688 0.71776 0.49377 1.00000
  Ti2 Ti 0.75312 0.28224 0.50623 1.00000
  Ti3 Ti 0.89888 0.74146 0.79776 1.00000
  Ti4 Ti 0.10112 0.25854 0.20224 1.00000
  S1 S 0.25830 0.22677 0.51660 1.00000
  S2 S 0.08076 0.75365 0.16153 1.00000
  S3 S 0.40938 0.74354 0.81876 1.00000
  S4 S 0.74170 0.77323 0.48340 1.00000
  S5 S 0.59062 0.25646 0.18124 1.00000
  S6 S 0.91924 0.24635 0.83847 1.00000
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