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In3(SiS)2

Alexandria ALEX

Alex-ID: agm009667477 · Space group: C2/m (#12)

Basic Information

Formula
In3(SiS)2
Alex-ID
agm009667477
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.01
ų
Cell a
6.6279
Å
Cell b
6.6279
Å
Cell c
10.2709
Å
α angle
50.12
°
β angle
50.12
°
γ angle
29.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3(SiS)2
In
3.00 · 42.9%
Si
2.00 · 28.6%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2005
eV/atom
Formation energy
-0.2801
eV/atom
Corrected total energy
-29.3705
eV
Raw total energy
-28.0436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_548_spg12

Decomposition

In SiS2 Si

Computed at

2024-04-06 15:05:51

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: agm009667477).

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 agm009667477
data_agm009667477
_cell_length_a     6.62789
_cell_length_b     6.62789
_cell_length_c     10.27086
_cell_angle_alpha  50.11873
_cell_angle_beta   50.11873
_cell_angle_gamma  29.02399
_cell_volume       164.00635
_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 0.39901 0.39901 0.32699 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.60099 0.60099 0.67301 1.00000
  Si1 Si 0.12659 0.12659 0.40544 1.00000
  Si2 Si 0.87341 0.87341 0.59456 1.00000
  S1 S 0.68425 0.68425 0.21950 1.00000
  S2 S 0.31575 0.31575 0.78050 1.00000
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