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Li2Si

Alexandria ALEX

Alex-ID: agm005456683 · Space group: I4/mcm (#140)

Basic Information

Formula
Li2Si
Alex-ID
agm005456683
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
99.44
ų
Cell a
5.1031
Å
Cell b
5.1031
Å
Cell c
5.1031
Å
α angle
104.27
°
β angle
104.27
°
γ angle
120.45
°

Composition

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

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.1429
eV/atom
Corrected total energy
-19.3587
eV
Raw total energy
-19.3587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
0.8548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Li12Si7 Li7Si3

Computed at

2023-03-21 09:32:29.920161

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: agm005456683).

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 agm005456683
data_agm005456683
_cell_length_a     5.10311
_cell_length_b     5.10311
_cell_length_c     5.10311
_cell_angle_alpha  104.27463
_cell_angle_beta   104.27463
_cell_angle_gamma  120.45491
_cell_volume       99.43698
_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 0.67560 0.82440 0.50000 1.00000
  Li2 Li 0.32440 0.17560 0.50000 1.00000
  Li3 Li 0.82440 0.32440 0.14880 1.00000
  Li4 Li 0.17560 0.67560 0.85120 1.00000
  Si1 Si 0.25000 0.25000 0.00000 1.00000
  Si2 Si 0.75000 0.75000 0.00000 1.00000
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