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Ba3Li7Ga2

Alexandria ALEX

Alex-ID: agm024863625 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Li7Ga2
Alex-ID
agm024863625
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
340.10
ų
Cell a
10.5880
Å
Cell b
10.5880
Å
Cell c
10.5880
Å
α angle
34.52
°
β angle
34.52
°
γ angle
34.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Li7Ga2
Ba
3.00 · 25.0%
Li
7.00 · 58.3%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.0644
eV/atom
Corrected total energy
-25.9968
eV
Raw total energy
-25.9968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6333
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Li4Ga BaLiGa Ba

Computed at

2025-05-16 23:04:19

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: agm024863625).

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 agm024863625
data_agm024863625
_cell_length_a     10.58799
_cell_length_b     10.58799
_cell_length_c     10.58799
_cell_angle_alpha  34.52107
_cell_angle_beta   34.52107
_cell_angle_gamma  34.52107
_cell_volume       340.09601
_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
  Ba2 Ba 0.14513 0.14513 0.14513 1.00000
  Ba3 Ba 0.85487 0.85487 0.85487 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.08074 0.56843 0.56843 1.00000
  Li3 Li 0.56843 0.56843 0.08074 1.00000
  Li4 Li 0.56843 0.08074 0.56843 1.00000
  Li5 Li 0.91926 0.43157 0.43157 1.00000
  Li6 Li 0.43157 0.91926 0.43157 1.00000
  Li7 Li 0.43157 0.43157 0.91926 1.00000
  Ga1 Ga 0.33073 0.33073 0.33073 1.00000
  Ga2 Ga 0.66927 0.66927 0.66927 1.00000
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