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Cr(SiCl4)2

Alexandria ALEX

Alex-ID: agm003523323 · Space group: C2/m (#12)

Basic Information

Formula
Cr(SiCl4)2
Alex-ID
agm003523323
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.42
ų
Cell a
6.7193
Å
Cell b
7.2144
Å
Cell c
7.2144
Å
α angle
87.35
°
β angle
78.76
°
γ angle
78.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(SiCl4)2
Cr
1.00 · 9.1%
Si
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3138
eV/atom
Formation energy
-1.2771
eV/atom
Corrected total energy
-44.5483
eV
Raw total energy
-44.5483
eV

Electronic Structure

Indirect band gap
0.4260
eV
Direct band gap
0.4388
eV
DOS at Fermi level
0.9977
Total magnetisation
4.0017
μB

Additional Information

Prototype ID

AB2C8_289_spg12

Decomposition

Cr3Si SiCl4 CrCl3

Computed at

2022-03-17 17:12:20.719712

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: agm003523323).

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 agm003523323
data_agm003523323
_cell_length_a     6.71929
_cell_length_b     7.21443
_cell_length_c     7.21443
_cell_angle_alpha  87.35094
_cell_angle_beta   78.75777
_cell_angle_gamma  78.75777
_cell_volume       336.42096
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.60857 0.88031 0.88031 1.00000
  Si2 Si 0.39143 0.11969 0.11969 1.00000
  Cl1 Cl 0.21419 0.26816 0.91624 1.00000
  Cl2 Cl 0.78581 0.08376 0.73184 1.00000
  Cl3 Cl 0.28542 0.81556 0.81556 1.00000
  Cl4 Cl 0.71458 0.18444 0.18444 1.00000
  Cl5 Cl 0.21419 0.91624 0.26816 1.00000
  Cl6 Cl 0.78581 0.73184 0.08376 1.00000
  Cl7 Cl 0.73301 0.67181 0.67181 1.00000
  Cl8 Cl 0.26699 0.32819 0.32819 1.00000
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