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SiH7I2

Alexandria ALEX

Alex-ID: agm006195705 · Space group: P1 (#1)

Basic Information

Formula
SiH7I2
Alex-ID
agm006195705
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
185.94
ų
Cell a
5.3720
Å
Cell b
4.6355
Å
Cell c
7.6880
Å
α angle
96.78
°
β angle
94.09
°
γ angle
100.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH7I2
I
2.00 · 20.0%
H
7.00 · 70.0%
Si
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.0624
eV/atom
Corrected total energy
-31.8258
eV
Raw total energy
-31.8258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1122_spg1

Decomposition

SiHI3 Si(HI)2 SiH20

Computed at

2024-02-07 05:41:01

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: agm006195705).

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 agm006195705
data_agm006195705
_cell_length_a     5.37203
_cell_length_b     4.63553
_cell_length_c     7.68801
_cell_angle_alpha  96.77661
_cell_angle_beta   94.09170
_cell_angle_gamma  100.71053
_cell_volume       185.94322
_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
  I1 I 0.75506 0.57400 0.50807 1.00000
  I2 I 0.25736 0.07372 0.49967 1.00000
  H1 H 0.60869 0.38276 0.01117 1.00000
  H2 H 0.33385 0.68708 0.90998 1.00000
  H3 H 0.28064 0.79885 0.86282 1.00000
  H4 H 0.05414 0.43048 0.12051 1.00000
  H5 H 0.50355 0.82617 0.50404 1.00000
  H6 H 0.74520 0.98691 0.15190 1.00000
  H7 H 0.87355 0.07739 0.86291 1.00000
  Si1 Si 0.82037 0.22002 0.03708 1.00000
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