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SiICl

Alexandria ALEX

Alex-ID: agm005653270 · Space group: Ima2 (#46)

Basic Information

Formula
SiICl
Alex-ID
agm005653270
Elements
3
Sites
6
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
221.55
ų
Cell a
4.9683
Å
Cell b
5.0052
Å
Cell c
9.5817
Å
α angle
105.15
°
β angle
105.00
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiICl
Si
2.00 · 33.3%
I
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3887
eV/atom
Formation energy
-0.4847
eV/atom
Corrected total energy
-19.3621
eV
Raw total energy
-19.3621
eV

Electronic Structure

Indirect band gap
0.4344
eV
Direct band gap
0.5830
eV
DOS at Fermi level
-0.0223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11117_spg46

Decomposition

SiI3 Si SiCl4

Computed at

2023-06-18 11:21:25.276718

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: agm005653270).

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 agm005653270
data_agm005653270
_cell_length_a     4.96828
_cell_length_b     5.00515
_cell_length_c     9.58171
_cell_angle_alpha  105.15459
_cell_angle_beta   105.00371
_cell_angle_gamma  90.02596
_cell_volume       221.54831
_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 0.66458 0.27488 0.08159 1.00000
  Si2 Si 0.13410 0.24432 0.02065 1.00000
  I1 I 0.99437 0.07842 0.74109 1.00000
  I2 I 0.80415 0.38922 0.36119 1.00000
  Cl1 Cl 0.20047 0.67314 0.15309 1.00000
  Cl2 Cl 0.59856 0.57088 0.94909 1.00000
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