LiLa4Ti4(S2O5)2

Alexandria ALEX

Alex-ID: agm011020145 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

LiLa4Ti4(S2O5)2

Alex-ID

agm011020145

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

363.74

Å³

Cell a

11.8372

Cell b

11.8372

Cell c

5.6245

α angle

89.73

β angle

89.73

γ angle

152.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiLa4Ti4(S2O5)2

1.00 · 4.3%

4.00 · 17.4%

10.00 · 43.5%

Energy & Stability

Energy above hull

0.0010

eV/atom

Formation energy

-3.2642

eV/atom

Corrected total energy

-194.3721

Raw total energy

-184.6954

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0184

DOS at Fermi level

4.4895

Total magnetisation

0.6919

μB

Additional Information

Prototype ID

AB4C4D4E10_0_spg12

Decomposition

La6Ti2S7O6 La2Ti2S2O5 Li2TiO3 La3Ti3(SO4)2 LiTi2O4

Computed at

2024-03-17 08:55:25.526528

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: agm011020145).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011020145
data_agm011020145
_cell_length_a     11.83721
_cell_length_b     11.83721
_cell_length_c     5.62455
_cell_angle_alpha  89.72927
_cell_angle_beta   89.72927
_cell_angle_gamma  152.50830
_cell_volume       363.73506
_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 0.50000 1.00000
  La1 La 0.91238 0.58394 0.25182 1.00000
  La2 La 0.58394 0.91238 0.25182 1.00000
  La3 La 0.41606 0.08762 0.74818 1.00000
  La4 La 0.08762 0.41606 0.74818 1.00000
  Ti1 Ti 0.16395 0.32464 0.24437 1.00000
  Ti2 Ti 0.32464 0.16395 0.24437 1.00000
  Ti3 Ti 0.67536 0.83605 0.75563 1.00000
  Ti4 Ti 0.83605 0.67536 0.75563 1.00000
  S1 S 0.04846 0.45117 0.24985 1.00000
  S2 S 0.45117 0.04846 0.24985 1.00000
  S3 S 0.54883 0.95154 0.75015 1.00000
  S4 S 0.95154 0.54883 0.75015 1.00000
  O1 O 0.40305 0.59695 0.00000 1.00000
  O2 O 0.25710 0.25710 0.25725 1.00000
  O3 O 0.09402 0.90598 0.00000 1.00000
  O4 O 0.58957 0.41043 0.50000 1.00000
  O5 O 0.74290 0.74290 0.74275 1.00000
  O6 O 0.90307 0.09693 0.50000 1.00000
  O7 O 0.90598 0.09402 0.00000 1.00000
  O8 O 0.59695 0.40305 0.00000 1.00000
  O9 O 0.09693 0.90307 0.50000 1.00000
  O10 O 0.41043 0.58957 0.50000 1.00000

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