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LiTi(SO)2

Alexandria ALEX

Alex-ID: agm005483525 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiTi(SO)2
Alex-ID
agm005483525
Elements
4
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.65
ų
Cell a
3.4197
Å
Cell b
3.4197
Å
Cell c
10.2953
Å
α angle
86.07
°
β angle
86.07
°
γ angle
62.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi(SO)2
Li
1.00 · 16.7%
Ti
1.00 · 16.7%
S
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.8147
eV/atom
Formation energy
-1.4731
eV/atom
Corrected total energy
-36.8185
eV
Raw total energy
-34.0870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
1.1792
Total magnetisation
1.0211
μB

Additional Information

Prototype ID

ABC2D2_146_spg164

Decomposition

TiS3 Li4Ti5O12 Li2TiO3 LiS13

Computed at

2023-03-21 10:33:50.886482

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: agm005483525).

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 agm005483525
data_agm005483525
_cell_length_a     3.41970
_cell_length_b     3.41970
_cell_length_c     10.29528
_cell_angle_alpha  86.06720
_cell_angle_beta   86.06720
_cell_angle_gamma  62.71417
_cell_volume       106.65453
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  S1 S 0.31752 0.31752 0.13660 1.00000
  S2 S 0.68248 0.68248 0.86340 1.00000
  O1 O 0.42154 0.42154 0.55319 1.00000
  O2 O 0.57846 0.57846 0.44681 1.00000
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