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Si(I4Cl3)2

Alexandria ALEX

Alex-ID: agm072152807 · Space group: P1 (#1)

Basic Information

Formula
Si(I4Cl3)2
Alex-ID
agm072152807
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
823.75
ų
Cell a
6.8226
Å
Cell b
12.3904
Å
Cell c
10.7521
Å
α angle
110.59
°
β angle
93.09
°
γ angle
75.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si(I4Cl3)2
Si
1.00 · 6.7%
I
8.00 · 53.3%
Cl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1616
eV/atom
Formation energy
-0.5291
eV/atom
Corrected total energy
-33.2840
eV
Raw total energy
-33.2840
eV

Electronic Structure

Indirect band gap
1.0903
eV
Direct band gap
1.0910
eV
DOS at Fermi level
-0.0646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_596_spg1

Decomposition

ICl I SiCl4

Computed at

2024-10-11 19:21:20.307023

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: agm072152807).

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 agm072152807
data_agm072152807
_cell_length_a     6.82261
_cell_length_b     12.39041
_cell_length_c     10.75207
_cell_angle_alpha  110.59411
_cell_angle_beta   93.09172
_cell_angle_gamma  75.65215
_cell_volume       823.74943
_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 0.98471 0.86935 0.87335 1.00000
  I1 I 0.81874 0.92621 0.09016 1.00000
  I2 I 0.13837 0.02089 0.85347 1.00000
  I3 I 0.58851 0.31803 0.77569 1.00000
  I4 I 0.81530 0.49250 0.88585 1.00000
  I5 I 0.84113 0.46189 0.49178 1.00000
  I6 I 0.41871 0.68231 0.27077 1.00000
  I7 I 0.33024 0.42327 0.19296 1.00000
  I8 I 0.06583 0.59012 0.41440 1.00000
  Cl1 Cl 0.45637 0.88169 0.35567 1.00000
  Cl2 Cl 0.59701 0.27415 0.00526 1.00000
  Cl3 Cl 0.77515 0.83739 0.72868 1.00000
  Cl4 Cl 0.38500 0.16535 0.67419 1.00000
  Cl5 Cl 0.20490 0.71422 0.83965 1.00000
  Cl6 Cl 0.58004 0.34263 0.54810 1.00000
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