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Li4SnS4

Alexandria ALEX

Alex-ID: agm003597261 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Li4SnS4
Alex-ID
agm003597261
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
199.77
ų
Cell a
6.0662
Å
Cell b
6.0662
Å
Cell c
6.9188
Å
α angle
116.00
°
β angle
116.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4SnS4
Li
4.00 · 44.4%
Sn
1.00 · 11.1%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-1.2537
eV/atom
Corrected total energy
-39.4508
eV
Raw total energy
-36.7969
eV

Electronic Structure

Indirect band gap
2.6641
eV
Direct band gap
2.6641
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

Li4SnS4

Computed at

2022-04-04 22:10:40.496396

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: agm003597261).

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 agm003597261
data_agm003597261
_cell_length_a     6.06617
_cell_length_b     6.06617
_cell_length_c     6.91883
_cell_angle_alpha  116.00066
_cell_angle_beta   116.00066
_cell_angle_gamma  90.00000
_cell_volume       199.76823
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.28505 0.28505 0.57010 1.00000
  Li4 Li 0.71495 0.71495 0.42990 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.64512 0.64512 0.74225 1.00000
  S2 S 0.35488 0.90287 0.25775 1.00000
  S3 S 0.09713 0.09713 0.74225 1.00000
  S4 S 0.90287 0.35488 0.25775 1.00000
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