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InSi2H3

Alexandria ALEX

Alex-ID: agm007376237 · Space group: C2/m (#12)

Basic Information

Formula
InSi2H3
Alex-ID
agm007376237
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.06
ų
Cell a
8.3367
Å
Cell b
8.3367
Å
Cell c
4.6647
Å
α angle
70.02
°
β angle
70.02
°
γ angle
115.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSi2H3
In
2.00 · 16.7%
Si
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3060
eV/atom
Formation energy
0.2462
eV/atom
Corrected total energy
-43.7151
eV
Raw total energy
-43.7151
eV

Electronic Structure

Indirect band gap
0.0213
eV
Direct band gap
0.4976
eV
DOS at Fermi level
2.0846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5589_spg2

Decomposition

SiH4 In Si

Computed at

2024-02-08 19:50:38

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: agm007376237).

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 agm007376237
data_agm007376237
_cell_length_a     8.33674
_cell_length_b     8.33674
_cell_length_c     4.66470
_cell_angle_alpha  70.01653
_cell_angle_beta   70.01653
_cell_angle_gamma  115.66670
_cell_volume       224.06019
_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 0.82469 0.17531 0.50000 1.00000
  In2 In 0.17531 0.82469 0.50000 1.00000
  Si1 Si 0.04558 0.04558 0.17994 1.00000
  Si2 Si 0.95442 0.95442 0.82006 1.00000
  Si3 Si 0.27038 0.72962 0.00000 1.00000
  Si4 Si 0.72962 0.27038 0.00000 1.00000
  H1 H 0.17425 0.48821 0.22237 1.00000
  H2 H 0.26698 0.26698 0.92557 1.00000
  H3 H 0.48821 0.17425 0.22237 1.00000
  H4 H 0.51179 0.82575 0.77763 1.00000
  H5 H 0.73302 0.73302 0.07443 1.00000
  H6 H 0.82575 0.51179 0.77763 1.00000
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