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Ba6Li2Si

Alexandria ALEX

Alex-ID: agm097963189 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba6Li2Si
Alex-ID
agm097963189
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
507.23
ų
Cell a
6.4219
Å
Cell b
6.4284
Å
Cell c
12.2867
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Li2Si
Ba
6.00 · 66.7%
Li
2.00 · 22.2%
Si
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
0.0491
eV/atom
Corrected total energy
-20.3456
eV
Raw total energy
-20.3456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
10.9576
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

BaLi2Si Ba

Computed at

2025-04-07 00:55:26

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: agm097963189).

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 agm097963189
data_agm097963189
_cell_length_a     6.42189
_cell_length_b     6.42841
_cell_length_c     12.28671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.22639
_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 0.50000 0.50000 0.74490 1.00000
  Ba2 Ba 0.50000 0.50000 0.25510 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.00000 0.50000 0.50000 1.00000
  Ba5 Ba 0.50000 0.00000 0.00000 1.00000
  Ba6 Ba 0.50000 0.00000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.72155 1.00000
  Li2 Li 0.00000 0.00000 0.27845 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
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