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Si(ICl)2

Alexandria ALEX

Alex-ID: agm070965145 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Si(ICl)2
Alex-ID
agm070965145
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,033.64
ų
Cell a
7.7277
Å
Cell b
11.9963
Å
Cell c
12.0216
Å
α angle
68.31
°
β angle
86.73
°
γ angle
87.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si(ICl)2
Si
4.00 · 20.0%
I
8.00 · 40.0%
Cl
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.0273
eV/atom
Corrected total energy
-64.6708
eV
Raw total energy
-64.6708
eV

Electronic Structure

Indirect band gap
3.3346
eV
Direct band gap
3.3350
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5899_spg1

Decomposition

SiI4 SiCl4

Computed at

2024-12-08 00:29:19

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: agm070965145).

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 agm070965145
data_agm070965145
_cell_length_a     7.72771
_cell_length_b     11.99634
_cell_length_c     12.02156
_cell_angle_alpha  68.31181
_cell_angle_beta   86.72762
_cell_angle_gamma  87.68232
_cell_volume       1033.64386
_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 0.61487 0.49634 0.25634 1.00000
  Si2 Si 0.13947 0.02011 0.72984 1.00000
  Si3 Si 0.86035 0.50487 0.77233 1.00000
  Si4 Si 0.38652 0.97776 0.24199 1.00000
  I1 I 0.29939 0.83198 0.76099 1.00000
  I2 I 0.83931 0.64722 0.18328 1.00000
  I3 I 0.20769 0.15309 0.23220 1.00000
  I4 I 0.60796 0.37841 0.80762 1.00000
  I5 I 0.38176 0.54587 0.11583 1.00000
  I6 I 0.98325 0.01507 0.91387 1.00000
  I7 I 0.61403 0.94016 0.38495 1.00000
  I8 I 0.02485 0.51689 0.58927 1.00000
  Cl1 Cl 0.51623 0.48930 0.42049 1.00000
  Cl2 Cl 0.96609 0.04958 0.59873 1.00000
  Cl3 Cl 0.01767 0.43616 0.91504 1.00000
  Cl4 Cl 0.49803 0.00357 0.07560 1.00000
  Cl5 Cl 0.31018 0.15833 0.67386 1.00000
  Cl6 Cl 0.71973 0.33106 0.27559 1.00000
  Cl7 Cl 0.78004 0.67386 0.76046 1.00000
  Cl8 Cl 0.23257 0.83037 0.29171 1.00000
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