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LiSi2

Alexandria ALEX

Alex-ID: agm005456831 · Space group: C2/m (#12)

Basic Information

Formula
LiSi2
Alex-ID
agm005456831
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.16
ų
Cell a
5.5495
Å
Cell b
5.5495
Å
Cell c
7.5499
Å
α angle
58.78
°
β angle
58.78
°
γ angle
28.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSi2
Li
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
0.0467
eV/atom
Corrected total energy
-25.2395
eV
Raw total energy
-25.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1559
eV
DOS at Fermi level
0.4448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2626_spg12

Decomposition

LiSi Si

Computed at

2023-03-21 10:40:16.736664

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: agm005456831).

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 agm005456831
data_agm005456831
_cell_length_a     5.54949
_cell_length_b     5.54949
_cell_length_c     7.54993
_cell_angle_alpha  58.78170
_cell_angle_beta   58.78170
_cell_angle_gamma  28.29898
_cell_volume       93.16042
_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
  Li1 Li 0.59097 0.59097 0.12462 1.00000
  Li2 Li 0.40903 0.40903 0.87538 1.00000
  Si1 Si 0.18907 0.18907 0.77204 1.00000
  Si2 Si 0.81093 0.81093 0.22796 1.00000
  Si3 Si 0.10747 0.10747 0.51108 1.00000
  Si4 Si 0.89253 0.89253 0.48892 1.00000
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