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SiH4I

Alexandria ALEX

Alex-ID: agm005771387 · Space group: P1 (#1)

Basic Information

Formula
SiH4I
Alex-ID
agm005771387
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
91.12
ų
Cell a
7.6576
Å
Cell b
5.9431
Å
Cell c
7.5400
Å
α angle
29.31
°
β angle
34.17
°
γ angle
49.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH4I
Si
1.00 · 16.7%
H
4.00 · 66.7%
I
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3388
eV/atom
Formation energy
0.1725
eV/atom
Corrected total energy
-18.8971
eV
Raw total energy
-18.8971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2405_spg1

Decomposition

Si(HI)2 SiH3I SiH20

Computed at

2023-07-10 00:44:47.806713

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: agm005771387).

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 agm005771387
data_agm005771387
_cell_length_a     7.65762
_cell_length_b     5.94313
_cell_length_c     7.54002
_cell_angle_alpha  29.31243
_cell_angle_beta   34.17216
_cell_angle_gamma  49.46092
_cell_volume       91.11836
_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
  Si1 Si 0.55789 0.04639 0.95509 1.00000
  H1 H 0.67219 0.18098 0.56865 1.00000
  H2 H 0.31794 0.74532 0.50679 1.00000
  H3 H 0.31443 0.35427 0.89800 1.00000
  H4 H 0.67544 0.57203 0.17642 1.00000
  I1 I 0.97328 0.61728 0.38725 1.00000
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