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Si2IF3

Alexandria ALEX

Alex-ID: agm002147883 · Space group: P1 (#1)

Basic Information

Formula
Si2IF3
Alex-ID
agm002147883
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
285.88
ų
Cell a
4.9595
Å
Cell b
7.4529
Å
Cell c
8.3951
Å
α angle
90.32
°
β angle
90.18
°
γ angle
112.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2IF3
I
2.00 · 16.7%
Si
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3484
eV/atom
Formation energy
-1.9120
eV/atom
Corrected total energy
-56.2590
eV
Raw total energy
-56.2590
eV

Electronic Structure

Indirect band gap
1.6424
eV
Direct band gap
1.6549
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_406_spg1

Decomposition

SiI3 Si SiF4

Computed at

2018-07-10 19:50:19

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: agm002147883).

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 agm002147883
data_agm002147883
_cell_length_a     4.95950
_cell_length_b     7.45295
_cell_length_c     8.39513
_cell_angle_alpha  90.31989
_cell_angle_beta   90.17698
_cell_angle_gamma  112.88213
_cell_volume       285.88015
_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 0.01755 0.94784 0.22829 1.00000
  I2 I 0.04935 0.02412 0.74450 1.00000
  Si1 Si 0.40467 0.00589 0.98508 1.00000
  Si2 Si 0.43243 0.19509 0.46225 1.00000
  Si3 Si 0.23391 0.67705 0.56950 1.00000
  Si4 Si 0.55007 0.34739 0.04498 1.00000
  F1 F 0.29232 0.36083 0.45002 1.00000
  F2 F 0.30528 0.43693 0.06965 1.00000
  F3 F 0.88581 0.52679 0.55868 1.00000
  F4 F 0.32810 0.60162 0.73405 1.00000
  F5 F 0.70880 0.37853 0.22157 1.00000
  F6 F 0.79171 0.49791 0.93143 1.00000
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