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Li2SbS3

Alexandria ALEX

Alex-ID: agm005690841 · Space group: C2/c (#15)

Basic Information

Formula
Li2SbS3
Alex-ID
agm005690841
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.56
ų
Cell a
6.4946
Å
Cell b
6.5398
Å
Cell c
6.5398
Å
α angle
119.30
°
β angle
100.30
°
γ angle
100.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SbS3
Li
4.00 · 33.3%
Sb
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-1.0937
eV/atom
Corrected total energy
-53.7897
eV
Raw total energy
-49.8089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

LiSbS2 Li3SbS4

Computed at

2023-08-22 08:02:40.363503

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: agm005690841).

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 agm005690841
data_agm005690841
_cell_length_a     6.49455
_cell_length_b     6.53984
_cell_length_c     6.53985
_cell_angle_alpha  119.29667
_cell_angle_beta   100.30415
_cell_angle_gamma  100.30417
_cell_volume       226.55646
_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 0.25000 0.90987 0.09013 1.00000
  Li2 Li 0.25000 0.26492 0.73508 1.00000
  Li3 Li 0.75000 0.09013 0.90987 1.00000
  Li4 Li 0.75000 0.73508 0.26492 1.00000
  Sb1 Sb 0.25000 0.58386 0.41614 1.00000
  Sb2 Sb 0.75000 0.41614 0.58386 1.00000
  S1 S 0.99732 0.18269 0.33278 1.00000
  S2 S 0.49732 0.33278 0.18269 1.00000
  S3 S 0.00000 0.50000 0.00000 1.00000
  S4 S 0.00268 0.81731 0.66722 1.00000
  S5 S 0.50000 0.00000 0.50000 1.00000
  S6 S 0.50268 0.66722 0.81731 1.00000
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