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Ba8LiGa2

Alexandria ALEX

Alex-ID: agm003530697 · Space group: C2/m (#12)

Basic Information

Formula
Ba8LiGa2
Alex-ID
agm003530697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
512.26
ų
Cell a
5.8490
Å
Cell b
8.5043
Å
Cell c
11.2144
Å
α angle
107.32
°
β angle
105.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8LiGa2
Ba
8.00 · 72.7%
Li
1.00 · 9.1%
Ga
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.1185
eV/atom
Corrected total energy
-24.6580
eV
Raw total energy
-24.6580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4931
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ba4Ga BaLiGa Ba

Computed at

2022-03-15 19:02:16.565964

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: agm003530697).

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 agm003530697
data_agm003530697
_cell_length_a     5.84897
_cell_length_b     8.50431
_cell_length_c     11.21436
_cell_angle_alpha  107.32393
_cell_angle_beta   105.11637
_cell_angle_gamma  90.00000
_cell_volume       512.25960
_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 0.39960 0.53168 0.79920 1.00000
  Ba2 Ba 0.67634 0.97095 0.35268 1.00000
  Ba3 Ba 0.79987 0.67916 0.59973 1.00000
  Ba4 Ba 0.96027 0.21556 0.92053 1.00000
  Ba5 Ba 0.20013 0.32084 0.40027 1.00000
  Ba6 Ba 0.32366 0.02905 0.64732 1.00000
  Ba7 Ba 0.60040 0.46832 0.20080 1.00000
  Ba8 Ba 0.03973 0.78444 0.07947 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.81413 0.29422 0.62826 1.00000
  Ga2 Ga 0.18587 0.70578 0.37174 1.00000
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