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Li(La3S4)2

Alexandria ALEX

Alex-ID: agm005997338 · Space group: R-3 (#148)

Basic Information

Formula
Li(La3S4)2
Alex-ID
agm005997338
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
370.47
ų
Cell a
7.6624
Å
Cell b
7.6624
Å
Cell c
7.6624
Å
α angle
67.74
°
β angle
67.74
°
γ angle
67.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(La3S4)2
Li
1.00 · 6.7%
La
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-2.3865
eV/atom
Corrected total energy
-100.2954
eV
Raw total energy
-94.9877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

LiLaS2 La2S3 LaS

Computed at

2023-08-31 07:22:56.868386

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: agm005997338).

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 agm005997338
data_agm005997338
_cell_length_a     7.66244
_cell_length_b     7.66244
_cell_length_c     7.66244
_cell_angle_alpha  67.73516
_cell_angle_beta   67.73517
_cell_angle_gamma  67.73517
_cell_volume       370.46979
_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 0.00000 1.00000
  La1 La 0.07650 0.46193 0.70439 1.00000
  La2 La 0.29561 0.92350 0.53807 1.00000
  La3 La 0.53807 0.29561 0.92350 1.00000
  La4 La 0.46193 0.70439 0.07650 1.00000
  La5 La 0.70439 0.07650 0.46193 1.00000
  La6 La 0.92350 0.53807 0.29561 1.00000
  S1 S 0.18611 0.64636 0.90686 1.00000
  S2 S 0.09314 0.81389 0.35364 1.00000
  S3 S 0.35364 0.09314 0.81389 1.00000
  S4 S 0.66968 0.66968 0.66968 1.00000
  S5 S 0.33032 0.33032 0.33032 1.00000
  S6 S 0.64636 0.90686 0.18611 1.00000
  S7 S 0.90686 0.18611 0.64636 1.00000
  S8 S 0.81389 0.35364 0.09314 1.00000
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