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In4Si3S8

Alexandria ALEX

Alex-ID: agm008508485 · Space group: P1 (#1)

Basic Information

Formula
In4Si3S8
Alex-ID
agm008508485
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
408.50
ų
Cell a
5.8930
Å
Cell b
6.7193
Å
Cell c
10.3250
Å
α angle
91.43
°
β angle
91.78
°
γ angle
90.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Si3S8
In
4.00 · 26.7%
Si
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.7739
eV/atom
Corrected total energy
-71.9760
eV
Raw total energy
-66.6683
eV

Electronic Structure

Indirect band gap
1.3082
eV
Direct band gap
1.5175
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_159_spg1

Decomposition

In SiS2 InS

Computed at

2024-05-05 20:23:24.884316

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: agm008508485).

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 agm008508485
data_agm008508485
_cell_length_a     5.89299
_cell_length_b     6.71930
_cell_length_c     10.32505
_cell_angle_alpha  91.42988
_cell_angle_beta   91.77587
_cell_angle_gamma  90.36544
_cell_volume       408.50457
_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
  In1 In 0.28191 0.70575 0.03169 1.00000
  In2 In 0.94573 0.26421 0.56627 1.00000
  In3 In 0.86757 0.10373 0.12523 1.00000
  In4 In 0.61994 0.52309 0.66494 1.00000
  Si1 Si 0.28466 0.04208 0.31463 1.00000
  Si2 Si 0.70009 0.62567 0.91311 1.00000
  Si3 Si 0.43969 0.95793 0.52487 1.00000
  S1 S 0.06444 0.80006 0.24320 1.00000
  S2 S 0.91652 0.88971 0.91001 1.00000
  S3 S 0.33451 0.18052 0.66604 1.00000
  S4 S 0.79122 0.90660 0.53904 1.00000
  S5 S 0.45011 0.10773 0.13423 1.00000
  S6 S 0.28434 0.67877 0.55658 1.00000
  S7 S 0.06787 0.29876 0.32523 1.00000
  S8 S 0.95138 0.41541 0.98493 1.00000
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