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Li3Sc2SbS6

Alexandria ALEX

Alex-ID: agm048874654 · Space group: C2/m (#12)

Basic Information

Formula
Li3Sc2SbS6
Alex-ID
agm048874654
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.94
ų
Cell a
6.5511
Å
Cell b
6.5511
Å
Cell c
6.4909
Å
α angle
80.26
°
β angle
99.74
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sc2SbS6
Li
3.00 · 25.0%
Sc
2.00 · 16.7%
Sb
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.7253
eV/atom
Corrected total energy
-67.9946
eV
Raw total energy
-64.0139
eV

Electronic Structure

Indirect band gap
1.6012
eV
Direct band gap
1.9391
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

LiScS2 LiSbS2

Computed at

2025-02-05 12:47:11

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: agm048874654).

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 agm048874654
data_agm048874654
_cell_length_a     6.55109
_cell_length_b     6.55109
_cell_length_c     6.49088
_cell_angle_alpha  80.26447
_cell_angle_beta   99.73553
_cell_angle_gamma  59.96843
_cell_volume       226.94456
_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 0.16231 0.16231 0.00000 1.00000
  Li2 Li 0.83769 0.83769 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.33268 0.33268 0.50000 1.00000
  Sc2 Sc 0.66732 0.66732 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  S1 S 0.42755 0.91837 0.74315 1.00000
  S2 S 0.26436 0.73564 0.25565 1.00000
  S3 S 0.57245 0.08163 0.25685 1.00000
  S4 S 0.08163 0.57245 0.74315 1.00000
  S5 S 0.73564 0.26436 0.74435 1.00000
  S6 S 0.91837 0.42755 0.25685 1.00000
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