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In2SiS3

Alexandria ALEX

Alex-ID: agm002188151 · Space group: P-1 (#2)

Basic Information

Formula
In2SiS3
Alex-ID
agm002188151
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
331.81
ų
Cell a
6.7841
Å
Cell b
6.5938
Å
Cell c
8.3486
Å
α angle
91.18
°
β angle
66.17
°
γ angle
77.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SiS3
S
6.00 · 50.0%
Si
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.8121
eV/atom
Corrected total energy
-56.4343
eV
Raw total energy
-52.4536
eV

Electronic Structure

Indirect band gap
1.7244
eV
Direct band gap
1.8149
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_380_spg2

Decomposition

In SiS2 InS

Computed at

2018-06-18 03:37:55

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: agm002188151).

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 agm002188151
data_agm002188151
_cell_length_a     6.78413
_cell_length_b     6.59379
_cell_length_c     8.34856
_cell_angle_alpha  91.18273
_cell_angle_beta   66.17045
_cell_angle_gamma  77.96777
_cell_volume       331.81204
_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
  S1 S 0.71718 0.33685 0.09377 1.00000
  S2 S 0.28282 0.66315 0.90623 1.00000
  S3 S 0.49032 0.13255 0.72948 1.00000
  S4 S 0.50968 0.86745 0.27052 1.00000
  S5 S 0.25383 0.49596 0.51238 1.00000
  S6 S 0.74617 0.50404 0.48762 1.00000
  Si1 Si 0.43441 0.44637 0.67896 1.00000
  Si2 Si 0.56559 0.55363 0.32104 1.00000
  In1 In 0.73172 0.70683 0.89873 1.00000
  In2 In 0.26828 0.29317 0.10127 1.00000
  In3 In 0.85728 0.00758 0.34024 1.00000
  In4 In 0.14272 0.99242 0.65976 1.00000
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