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Li2Ti2AlS6

Alexandria ALEX

Alex-ID: agm004580355 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ti2AlS6
Alex-ID
agm004580355
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.28
ų
Cell a
6.0551
Å
Cell b
6.0551
Å
Cell c
6.4640
Å
α angle
99.00
°
β angle
99.00
°
γ angle
120.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ti2AlS6
Li
2.00 · 18.2%
Ti
2.00 · 18.2%
Al
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-1.6499
eV/atom
Corrected total energy
-66.2768
eV
Raw total energy
-62.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0581
eV
DOS at Fermi level
4.3340
Total magnetisation
0.3989
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

LiAlS2 Li(TiS2)2

Computed at

2022-06-24 00:13:37.830941

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: agm004580355).

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 agm004580355
data_agm004580355
_cell_length_a     6.05506
_cell_length_b     6.05506
_cell_length_c     6.46396
_cell_angle_alpha  99.00449
_cell_angle_beta   99.00449
_cell_angle_gamma  120.28338
_cell_volume       194.27742
_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 0.83231 0.16769 0.00000 1.00000
  Li2 Li 0.16769 0.83231 0.00000 1.00000
  Ti1 Ti 0.33171 0.66829 0.50000 1.00000
  Ti2 Ti 0.66829 0.33171 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75127 0.75127 0.72355 1.00000
  S2 S 0.07590 0.40576 0.72822 1.00000
  S3 S 0.24873 0.24873 0.27645 1.00000
  S4 S 0.40576 0.07590 0.72822 1.00000
  S5 S 0.92410 0.59424 0.27178 1.00000
  S6 S 0.59424 0.92410 0.27178 1.00000
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