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LiLa2S3

Alexandria ALEX

Alex-ID: agm005648245 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiLa2S3
Alex-ID
agm005648245
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
529.66
ų
Cell a
4.0523
Å
Cell b
11.1524
Å
Cell c
11.7200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa2S3
Li
4.00 · 16.7%
La
8.00 · 33.3%
S
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-2.2950
eV/atom
Corrected total energy
-151.6847
eV
Raw total energy
-143.7231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
8.5160
Total magnetisation
1.6912
μB

Additional Information

Prototype ID

AB2C3_350_spg62

Decomposition

LiLaS2 LaS

Computed at

2023-08-22 13:50:38.015759

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: agm005648245).

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 agm005648245
data_agm005648245
_cell_length_a     4.05233
_cell_length_b     11.15240
_cell_length_c     11.71997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.66360
_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 0.75000 0.75136 0.78718 1.00000
  Li2 Li 0.75000 0.25136 0.71282 1.00000
  Li3 Li 0.25000 0.24864 0.21282 1.00000
  Li4 Li 0.25000 0.74864 0.28718 1.00000
  La1 La 0.75000 0.18226 0.98835 1.00000
  La2 La 0.75000 0.68226 0.51165 1.00000
  La3 La 0.25000 0.81774 0.01165 1.00000
  La4 La 0.25000 0.31774 0.48835 1.00000
  La5 La 0.75000 0.01516 0.32094 1.00000
  La6 La 0.75000 0.51516 0.17906 1.00000
  La7 La 0.25000 0.98484 0.67906 1.00000
  La8 La 0.25000 0.48484 0.82094 1.00000
  S1 S 0.75000 0.94578 0.86802 1.00000
  S2 S 0.75000 0.44578 0.63198 1.00000
  S3 S 0.25000 0.05422 0.13198 1.00000
  S4 S 0.25000 0.55422 0.36802 1.00000
  S5 S 0.75000 0.62593 0.94738 1.00000
  S6 S 0.75000 0.12593 0.55262 1.00000
  S7 S 0.25000 0.37407 0.05262 1.00000
  S8 S 0.25000 0.87407 0.44738 1.00000
  S9 S 0.75000 0.78278 0.19327 1.00000
  S10 S 0.75000 0.28278 0.30673 1.00000
  S11 S 0.25000 0.21722 0.80673 1.00000
  S12 S 0.25000 0.71722 0.69327 1.00000
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