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Si(ClF)2

Alexandria ALEX

Alex-ID: agm073402665 · Space group: P1 (#1)

Basic Information

Formula
Si(ClF)2
Alex-ID
agm073402665
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
425.38
ų
Cell a
5.1444
Å
Cell b
6.9632
Å
Cell c
15.3932
Å
α angle
110.38
°
β angle
90.27
°
γ angle
122.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si(ClF)2
Si
3.00 · 20.0%
Cl
6.00 · 40.0%
F
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-2.6029
eV/atom
Corrected total energy
-71.3587
eV
Raw total energy
-71.3587
eV

Electronic Structure

Indirect band gap
5.9623
eV
Direct band gap
5.9805
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1101
μB

Additional Information

Prototype ID

AB2C2_5932_spg1

Decomposition

SiCl4 SiF4

Computed at

2025-02-06 21:29:51.697724

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: agm073402665).

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 agm073402665
data_agm073402665
_cell_length_a     5.14444
_cell_length_b     6.96323
_cell_length_c     15.39322
_cell_angle_alpha  110.38007
_cell_angle_beta   90.26750
_cell_angle_gamma  122.06767
_cell_volume       425.37595
_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 0.47369 0.04894 0.43097 1.00000
  Si2 Si 0.98792 0.97573 0.09592 1.00000
  Si3 Si 0.83745 0.97535 0.75939 1.00000
  Cl1 Cl 0.82597 0.26874 0.55011 1.00000
  Cl2 Cl 0.03921 0.26700 0.20509 1.00000
  Cl3 Cl 0.83736 0.71503 0.78869 1.00000
  Cl4 Cl 0.07715 0.77530 0.44697 1.00000
  Cl5 Cl 0.99638 0.73856 0.14046 1.00000
  Cl6 Cl 0.85169 0.23294 0.87604 1.00000
  F1 F 0.66211 0.82880 0.02035 1.00000
  F2 F 0.13337 0.10968 0.71696 1.00000
  F3 F 0.39834 0.21653 0.40224 1.00000
  F4 F 0.26414 0.07692 0.04253 1.00000
  F5 F 0.52804 0.84250 0.67892 1.00000
  F6 F 0.58718 0.92798 0.34536 1.00000
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