Navigation

HEAS Data Platform · Materials Science Database

Si3Cl5

Alexandria ALEX

Alex-ID: agm005496049 · Space group: Cmmm (#65)

Basic Information

Formula
Si3Cl5
Alex-ID
agm005496049
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
179.56
ų
Cell a
7.1801
Å
Cell b
7.1801
Å
Cell c
3.6755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Cl5
Si
3.00 · 37.5%
Cl
5.00 · 62.5%

Energy & Stability

Energy above hull
0.9852
eV/atom
Formation energy
-0.3607
eV/atom
Corrected total energy
-25.4239
eV
Raw total energy
-25.4239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5699
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_122_spg65

Decomposition

SiCl4 Si

Computed at

2023-03-19 04:07:54.731597

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: agm005496049).

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 agm005496049
data_agm005496049
_cell_length_a     7.18006
_cell_length_b     7.18006
_cell_length_c     3.67551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.62260
_cell_volume       179.56376
_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 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.82836 0.17164 0.50000 1.00000
  Si3 Si 0.17164 0.82836 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  Cl3 Cl 0.50000 0.00000 0.00000 1.00000
  Cl4 Cl 0.29952 0.29952 0.50000 1.00000
  Cl5 Cl 0.70048 0.70048 0.50000 1.00000
Get direct link