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Ba5LiGa6

Alexandria ALEX

Alex-ID: agm006136135 · Space group: C2/m (#12)

Basic Information

Formula
Ba5LiGa6
Alex-ID
agm006136135
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.51
ų
Cell a
8.6170
Å
Cell b
6.8924
Å
Cell c
8.3629
Å
α angle
65.66
°
β angle
79.25
°
γ angle
63.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5LiGa6
Ba
5.00 · 41.7%
Ga
6.00 · 50.0%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.2929
eV/atom
Corrected total energy
-33.2186
eV
Raw total energy
-33.2186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_127_spg12

Decomposition

Ba8Ga7 BaLiGa BaGa2

Computed at

2023-08-31 01:40:01.590399

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: agm006136135).

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 agm006136135
data_agm006136135
_cell_length_a     8.61695
_cell_length_b     6.89243
_cell_length_c     8.36285
_cell_angle_alpha  65.66406
_cell_angle_beta   79.24670
_cell_angle_gamma  63.07836
_cell_volume       403.50687
_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 0.19184 0.61632 1.00000
  Ba2 Ba 1.00000 0.64546 0.70908 1.00000
  Ba3 Ba 0.00000 0.35454 0.29092 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ba5 Ba 0.50000 0.80816 0.38368 1.00000
  Ga1 Ga 0.72254 0.92619 1.00000 1.00000
  Ga2 Ga 0.82472 0.97079 0.28425 1.00000
  Ga3 Ga 0.17528 0.74496 0.28425 1.00000
  Ga4 Ga 0.17528 0.02921 0.71575 1.00000
  Ga5 Ga 0.82472 0.25504 0.71575 1.00000
  Ga6 Ga 0.27746 0.07381 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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