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Li4La3Si4

Alexandria ALEX

Alex-ID: agm005706784 · Space group: Immm (#71)

Basic Information

Formula
Li4La3Si4
Alex-ID
agm005706784
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
230.51
ų
Cell a
4.4995
Å
Cell b
6.8714
Å
Cell c
8.5118
Å
α angle
113.81
°
β angle
105.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4La3Si4
Li
4.00 · 36.4%
La
3.00 · 27.3%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.5465
eV/atom
Corrected total energy
-50.1412
eV
Raw total energy
-50.1412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Li8La7Si10 Li17Si4 LiLaSi

Computed at

2023-06-29 20:46:31.162860

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: agm005706784).

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 agm005706784
data_agm005706784
_cell_length_a     4.49949
_cell_length_b     6.87136
_cell_length_c     8.51178
_cell_angle_alpha  113.80581
_cell_angle_beta   105.32595
_cell_angle_gamma  90.00000
_cell_volume       230.50769
_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 0.32994 0.13993 0.65987 1.00000
  Li2 Li 0.67006 0.48006 0.34013 1.00000
  Li3 Li 0.67006 0.86007 0.34013 1.00000
  Li4 Li 0.32994 0.51994 0.65987 1.00000
  La1 La 0.13258 0.13258 0.26517 1.00000
  La2 La 0.86742 0.86742 0.73483 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.21286 0.71286 0.42573 1.00000
  Si2 Si 0.78714 0.28714 0.57427 1.00000
  Si3 Si 0.50000 0.82589 0.00000 1.00000
  Si4 Si 0.50000 0.17411 1.00000 1.00000
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