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Ba2Li6Ga

Alexandria ALEX

Alex-ID: agm097657489 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2Li6Ga
Alex-ID
agm097657489
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
258.21
ų
Cell a
5.3047
Å
Cell b
5.3047
Å
Cell c
9.1762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li6Ga
Ba
2.00 · 22.2%
Li
6.00 · 66.7%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.0052
eV/atom
Corrected total energy
-18.4041
eV
Raw total energy
-18.4041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Li4Ga Ba Li

Computed at

2025-04-07 00:56:20

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: agm097657489).

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 agm097657489
data_agm097657489
_cell_length_a     5.30466
_cell_length_b     5.30466
_cell_length_c     9.17615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.21172
_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 0.73350 1.00000
  Ba2 Ba 0.00000 0.00000 0.26650 1.00000
  Li1 Li 0.50000 0.50000 0.80751 1.00000
  Li2 Li 0.50000 0.50000 0.19249 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.00000 0.00000 1.00000
  Li5 Li 0.00000 0.50000 0.50000 1.00000
  Li6 Li 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
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