Navigation

HEAS Data Platform · Materials Science Database

Li2Si

Alexandria ALEX

Alex-ID: agm005456836 · Space group: Cm (#8)

Basic Information

Formula
Li2Si
Alex-ID
agm005456836
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.49
ų
Cell a
5.1832
Å
Cell b
5.1832
Å
Cell c
6.3150
Å
α angle
74.06
°
β angle
74.06
°
γ angle
32.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Si
Li
4.00 · 66.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-0.0981
eV/atom
Corrected total energy
-19.0897
eV
Raw total energy
-19.0897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1801
eV
DOS at Fermi level
1.6696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Li12Si7 Li7Si3

Computed at

2023-03-21 09:33:22.862665

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: agm005456836).

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 agm005456836
data_agm005456836
_cell_length_a     5.18321
_cell_length_b     5.18321
_cell_length_c     6.31497
_cell_angle_alpha  74.05657
_cell_angle_beta   74.05657
_cell_angle_gamma  32.56272
_cell_volume       87.49392
_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 0.99116 0.99116 0.99483 1.00000
  Li2 Li 0.33238 0.33238 0.34869 1.00000
  Li3 Li 0.65928 0.65928 0.69040 1.00000
  Li4 Li 0.61718 0.61718 0.26532 1.00000
  Si1 Si 0.94455 0.94455 0.60071 1.00000
  Si2 Si 0.28879 0.28879 0.93339 1.00000
Get direct link