Navigation

HEAS Data Platform · Materials Science Database

Li(S3I4)2

Alexandria ALEX

Alex-ID: agm072851603 · Space group: P1 (#1)

Basic Information

Formula
Li(S3I4)2
Alex-ID
agm072851603
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
679.11
ų
Cell a
6.3683
Å
Cell b
11.4527
Å
Cell c
12.2558
Å
α angle
61.67
°
β angle
61.75
°
γ angle
67.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(S3I4)2
Li
1.00 · 6.7%
S
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.3446
eV/atom
Corrected total energy
-44.2485
eV
Raw total energy
-40.2678
eV

Electronic Structure

Indirect band gap
0.2594
eV
Direct band gap
0.3636
eV
DOS at Fermi level
1.2418
Total magnetisation
1.0006
μB

Additional Information

Prototype ID

AB6C8_635_spg1

Decomposition

S5I3 I LiI

Computed at

2024-10-11 11:26:42.708649

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: agm072851603).

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 agm072851603
data_agm072851603
_cell_length_a     6.36826
_cell_length_b     11.45275
_cell_length_c     12.25582
_cell_angle_alpha  61.67163
_cell_angle_beta   61.74920
_cell_angle_gamma  67.69098
_cell_volume       679.10946
_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 0.88830 0.05171 0.97879 1.00000
  S1 S 0.28410 0.09832 0.42696 1.00000
  S2 S 0.81221 0.26918 0.59353 1.00000
  S3 S 0.83437 0.94800 0.66850 1.00000
  S4 S 0.60174 0.13571 0.64855 1.00000
  S5 S 0.08354 0.96114 0.47981 1.00000
  S6 S 0.04713 0.28255 0.40168 1.00000
  I1 I 0.80977 0.87473 0.24390 1.00000
  I2 I 0.14419 0.89636 0.82765 1.00000
  I3 I 0.49505 0.26661 0.95083 1.00000
  I4 I 0.24647 0.65434 0.18339 1.00000
  I5 I 0.16942 0.08338 0.09204 1.00000
  I6 I 0.66756 0.44740 0.13060 1.00000
  I7 I 0.05771 0.53491 0.55103 1.00000
  I8 I 0.85844 0.49564 0.82273 1.00000
Get direct link