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SiC(ClF)3

Alexandria ALEX

Alex-ID: agm005236937 · Space group: C2/m (#12)

Basic Information

Formula
SiC(ClF)3
Alex-ID
agm005236937
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.00
ų
Cell a
7.7925
Å
Cell b
7.7925
Å
Cell c
6.5906
Å
α angle
88.34
°
β angle
88.34
°
γ angle
77.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiC(ClF)3
Si
2.00 · 12.5%
C
2.00 · 12.5%
Cl
6.00 · 37.5%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3098
eV/atom
Formation energy
-1.7908
eV/atom
Corrected total energy
-73.9927
eV
Raw total energy
-73.9927
eV

Electronic Structure

Indirect band gap
6.1690
eV
Direct band gap
6.2015
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3_67_spg12

Decomposition

CCl4 SiCl4 SiF4 C

Computed at

2023-05-07 01:43:42.049896

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: agm005236937).

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 agm005236937
data_agm005236937
_cell_length_a     7.79246
_cell_length_b     7.79246
_cell_length_c     6.59059
_cell_angle_alpha  88.33891
_cell_angle_beta   88.33891
_cell_angle_gamma  77.87660
_cell_volume       390.99921
_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 0.80638 0.80638 0.68202 1.00000
  Si2 Si 0.19362 0.19362 0.31798 1.00000
  C1 C 0.34990 0.34990 0.24145 1.00000
  C2 C 0.65010 0.65010 0.75855 1.00000
  Cl1 Cl 0.82069 0.82069 0.37437 1.00000
  Cl2 Cl 0.29689 0.95535 0.20098 1.00000
  Cl3 Cl 0.70311 0.04465 0.79902 1.00000
  Cl4 Cl 0.04465 0.70311 0.79902 1.00000
  Cl5 Cl 0.17931 0.17931 0.62563 1.00000
  Cl6 Cl 0.95535 0.29689 0.20098 1.00000
  F1 F 0.48506 0.70996 0.68619 1.00000
  F2 F 0.70996 0.48506 0.68619 1.00000
  F3 F 0.36632 0.36632 0.03439 1.00000
  F4 F 0.29004 0.51494 0.31381 1.00000
  F5 F 0.63368 0.63368 0.96561 1.00000
  F6 F 0.51494 0.29004 0.31381 1.00000
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