Navigation

HEAS Data Platform · Materials Science Database

Li(SeS3)2

Alexandria ALEX

Alex-ID: agm005669373 · Space group: P1 (#1)

Basic Information

Formula
Li(SeS3)2
Alex-ID
agm005669373
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
265.76
ų
Cell a
7.4581
Å
Cell b
7.8865
Å
Cell c
6.3006
Å
α angle
111.66
°
β angle
101.48
°
γ angle
119.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(SeS3)2
Li
1.00 · 11.1%
Se
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
-0.4827
eV/atom
Corrected total energy
-38.0043
eV
Raw total energy
-34.0235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2826_spg1

Decomposition

SeS7 Li2S Se

Computed at

2023-07-08 15:42:38.087604

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: agm005669373).

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 agm005669373
data_agm005669373
_cell_length_a     7.45811
_cell_length_b     7.88649
_cell_length_c     6.30062
_cell_angle_alpha  111.66307
_cell_angle_beta   101.48412
_cell_angle_gamma  119.20703
_cell_volume       265.75646
_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 0.02164 0.03225 0.07401 1.00000
  Se1 Se 0.57747 0.42958 0.72424 1.00000
  Se2 Se 0.49130 0.61719 0.52832 1.00000
  S1 S 0.70985 0.97884 0.22580 1.00000
  S2 S 0.94821 0.65677 0.94330 1.00000
  S3 S 0.85943 0.33494 0.29913 1.00000
  S4 S 0.31052 0.38970 0.11918 1.00000
  S5 S 0.96546 0.00266 0.43960 1.00000
  S6 S 0.11611 0.55808 0.64637 1.00000
Get direct link