Navigation

HEAS Data Platform · Materials Science Database

LiSiCl3

Alexandria ALEX

Alex-ID: agm002159077 · Space group: R3c (#161)

Basic Information

Formula
LiSiCl3
Alex-ID
agm002159077
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
272.71
ų
Cell a
6.9104
Å
Cell b
6.9083
Å
Cell c
7.7097
Å
α angle
63.38
°
β angle
63.33
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSiCl3
Si
2.00 · 20.0%
Li
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2491
eV/atom
Formation energy
-1.4621
eV/atom
Corrected total energy
-36.8177
eV
Raw total energy
-36.8177
eV

Electronic Structure

Indirect band gap
3.8466
eV
Direct band gap
3.8466
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_250_spg9

Decomposition

SiCl4 Si LiCl

Computed at

2018-07-21 16:47:29

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: agm002159077).

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 agm002159077
data_agm002159077
_cell_length_a     6.91037
_cell_length_b     6.90833
_cell_length_c     7.70972
_cell_angle_alpha  63.38280
_cell_angle_beta   63.33104
_cell_angle_gamma  60.00974
_cell_volume       272.70808
_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 0.02342 0.02328 0.93003 1.00000
  Si2 Si 0.52342 0.52326 0.43003 1.00000
  Li1 Li 0.68505 0.68601 0.94280 1.00000
  Li2 Li 0.18505 0.18615 0.44280 1.00000
  Cl1 Cl 0.88775 0.97720 0.73757 1.00000
  Cl2 Cl 0.97749 0.39757 0.73757 1.00000
  Cl3 Cl 0.39779 0.88745 0.73753 1.00000
  Cl4 Cl 0.89779 0.47723 0.23753 1.00000
  Cl5 Cl 0.38775 0.89749 0.23757 1.00000
  Cl6 Cl 0.47749 0.38737 0.23757 1.00000
Get direct link