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LiLa2TiS5

Alexandria ALEX

Alex-ID: agm005149893 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiLa2TiS5
Alex-ID
agm005149893
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
374.53
ų
Cell a
3.9774
Å
Cell b
8.4092
Å
Cell c
11.5248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa2TiS5
Li
2.00 · 11.1%
La
4.00 · 22.2%
Ti
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-2.1590
eV/atom
Corrected total energy
-119.4635
eV
Raw total energy
-112.8289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0801
eV
DOS at Fermi level
5.2750
Total magnetisation
1.5320
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

LiTiS2 La2S3

Computed at

2023-01-09 16:38:42.549110

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: agm005149893).

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 agm005149893
data_agm005149893
_cell_length_a     3.97735
_cell_length_b     8.40925
_cell_length_c     11.52480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.67928
_cell_volume       374.53085
_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 0.55421 0.10842 0.95593 1.00000
  Li2 Li 0.44579 0.89158 0.45593 1.00000
  La1 La 0.86855 0.73710 0.80562 1.00000
  La2 La 0.11319 0.22638 0.69298 1.00000
  La3 La 0.13145 0.26290 0.30562 1.00000
  La4 La 0.88681 0.77362 0.19298 1.00000
  Ti1 Ti 0.80436 0.60872 0.51405 1.00000
  Ti2 Ti 0.19564 0.39128 0.01405 1.00000
  S1 S 0.35168 0.70336 0.00397 1.00000
  S2 S 0.69215 0.38430 0.86870 1.00000
  S3 S 0.49618 0.99237 0.77283 1.00000
  S4 S 0.28797 0.57594 0.65519 1.00000
  S5 S 0.94381 0.88762 0.55468 1.00000
  S6 S 0.64832 0.29664 0.50397 1.00000
  S7 S 0.30785 0.61570 0.36870 1.00000
  S8 S 0.50382 0.00763 0.27283 1.00000
  S9 S 0.71203 0.42406 0.15519 1.00000
  S10 S 0.05619 0.11238 0.05468 1.00000
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