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Ba(Li3Si)4

Alexandria ALEX

Alex-ID: agm003589620 · Space group: Im-3 (#204)

Basic Information

Formula
Ba(Li3Si)4
Alex-ID
agm003589620
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
424.29
ų
Cell a
8.1990
Å
Cell b
8.1990
Å
Cell c
8.1990
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Li3Si)4
Ba
1.00 · 5.9%
Li
12.00 · 70.6%
Si
4.00 · 23.5%

Energy & Stability

Energy above hull
0.2986
eV/atom
Formation energy
0.0478
eV/atom
Corrected total energy
-45.7680
eV
Raw total energy
-45.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

BaLi2Si Ba2LiSi3 Li17Si4

Computed at

2022-04-04 01:14:25.950702

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: agm003589620).

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 agm003589620
data_agm003589620
_cell_length_a     8.19900
_cell_length_b     8.19900
_cell_length_c     8.19900
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       424.28768
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.78304 0.32691 0.10995 1.00000
  Li2 Li 0.32691 0.54388 0.21696 1.00000
  Li3 Li 0.89005 0.21696 0.67309 1.00000
  Li4 Li 0.32691 0.10995 0.78304 1.00000
  Li5 Li 0.10995 0.78304 0.32691 1.00000
  Li6 Li 0.67309 0.45612 0.78304 1.00000
  Li7 Li 0.54388 0.21696 0.32691 1.00000
  Li8 Li 0.45612 0.78304 0.67309 1.00000
  Li9 Li 0.67309 0.89005 0.21696 1.00000
  Li10 Li 0.78304 0.67309 0.45612 1.00000
  Li11 Li 0.21696 0.32691 0.54388 1.00000
  Li12 Li 0.21696 0.67309 0.89005 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.50000 0.50000 1.00000
  Si4 Si 0.00000 0.00000 0.50000 1.00000
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