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Li3Si4

Alexandria ALEX

Alex-ID: agm005487938 · Space group: I4/mmm (#139)

Basic Information

Formula
Li3Si4
Alex-ID
agm005487938
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.69
ų
Cell a
9.3113
Å
Cell b
9.3113
Å
Cell c
9.3113
Å
α angle
158.99
°
β angle
158.99
°
γ angle
29.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Si4
Li
3.00 · 42.9%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1954
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-27.2403
eV
Raw total energy
-27.2403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

LiSi Si

Computed at

2023-03-17 23:23:54.867009

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: agm005487938).

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 agm005487938
data_agm005487938
_cell_length_a     9.31125
_cell_length_b     9.31125
_cell_length_c     9.31125
_cell_angle_alpha  158.99225
_cell_angle_beta   158.99225
_cell_angle_gamma  29.88078
_cell_volume       103.68878
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.71440 0.71440 0.00000 1.00000
  Li3 Li 0.28560 0.28560 0.00000 1.00000
  Si1 Si 0.86661 0.86661 0.00000 1.00000
  Si2 Si 0.13339 0.13339 0.00000 1.00000
  Si3 Si 0.57483 0.57483 0.00000 1.00000
  Si4 Si 0.42517 0.42517 0.00000 1.00000
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