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Li2Sb3S4

Alexandria ALEX

Alex-ID: agm003340965 · Space group: C2/c (#15)

Basic Information

Formula
Li2Sb3S4
Alex-ID
agm003340965
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
512.14
ų
Cell a
6.4177
Å
Cell b
9.2915
Å
Cell c
9.2915
Å
α angle
74.11
°
β angle
102.74
°
γ angle
102.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sb3S4
Li
4.00 · 22.2%
Sb
6.00 · 33.3%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.7722
eV/atom
Corrected total energy
-79.3089
eV
Raw total energy
-74.0013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
3.7816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_549_spg15

Decomposition

LiSbS2 Sb

Computed at

2022-01-29 20:22:33.524177

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: agm003340965).

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 agm003340965
data_agm003340965
_cell_length_a     6.41771
_cell_length_b     9.29154
_cell_length_c     9.29154
_cell_angle_alpha  74.10943
_cell_angle_beta   102.73888
_cell_angle_gamma  102.73889
_cell_volume       512.14083
_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 0.41985 0.11454 0.34016 1.00000
  Li2 Li 0.08015 0.65984 0.88546 1.00000
  Li3 Li 0.58015 0.88546 0.65984 1.00000
  Li4 Li 0.91985 0.34016 0.11454 1.00000
  Sb1 Sb 0.85480 0.81516 0.43675 1.00000
  Sb2 Sb 0.64520 0.56325 0.18484 1.00000
  Sb3 Sb 0.14520 0.18484 0.56325 1.00000
  Sb4 Sb 0.35480 0.43675 0.81516 1.00000
  Sb5 Sb 0.25000 0.54415 0.45585 1.00000
  Sb6 Sb 0.75000 0.45585 0.54415 1.00000
  S1 S 0.46631 0.83437 0.39844 1.00000
  S2 S 0.03369 0.60156 0.16563 1.00000
  S3 S 0.53369 0.16563 0.60156 1.00000
  S4 S 0.96631 0.39844 0.83437 1.00000
  S5 S 0.03446 0.12707 0.31758 1.00000
  S6 S 0.46554 0.68242 0.87293 1.00000
  S7 S 0.96554 0.87293 0.68242 1.00000
  S8 S 0.53446 0.31758 0.12707 1.00000
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