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Li2Ti(NbS3)2

Alexandria ALEX

Alex-ID: agm004580347 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ti(NbS3)2
Alex-ID
agm004580347
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.64
ų
Cell a
5.9669
Å
Cell b
5.9669
Å
Cell c
6.6090
Å
α angle
97.79
°
β angle
97.79
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ti(NbS3)2
Li
2.00 · 18.2%
Ti
1.00 · 9.1%
Nb
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-1.5816
eV/atom
Corrected total energy
-74.0244
eV
Raw total energy
-70.0436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
4.0887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Li5(NbS2)7 Li(TiS2)2 LiNbS2

Computed at

2022-06-24 02:53:53.866025

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: agm004580347).

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 agm004580347
data_agm004580347
_cell_length_a     5.96687
_cell_length_b     5.96687
_cell_length_c     6.60897
_cell_angle_alpha  97.79103
_cell_angle_beta   97.79103
_cell_angle_gamma  119.77749
_cell_volume       196.63616
_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 0.82282 0.17718 0.00000 1.00000
  Li2 Li 0.17718 0.82282 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.35783 0.64217 0.50000 1.00000
  Nb2 Nb 0.64217 0.35783 0.50000 1.00000
  S1 S 0.76000 0.76000 0.75379 1.00000
  S2 S 0.06593 0.40070 0.72863 1.00000
  S3 S 0.24000 0.24000 0.24621 1.00000
  S4 S 0.40070 0.06593 0.72863 1.00000
  S5 S 0.93407 0.59930 0.27137 1.00000
  S6 S 0.59930 0.93407 0.27137 1.00000
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