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BaLi3Ga2

Alexandria ALEX

Alex-ID: agm003409864 · Space group: Cmcm (#63)

Basic Information

Formula
BaLi3Ga2
Alex-ID
agm003409864
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
274.61
ų
Cell a
5.5887
Å
Cell b
7.0605
Å
Cell c
7.0605
Å
α angle
99.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi3Ga2
Ba
2.00 · 16.7%
Li
6.00 · 50.0%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.2407
eV/atom
Corrected total energy
-30.3342
eV
Raw total energy
-30.3342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.3681
Total magnetisation
0.2683
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

Li2Ga BaLiGa

Computed at

2022-02-22 22:30:17.086559

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: agm003409864).

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 agm003409864
data_agm003409864
_cell_length_a     5.58867
_cell_length_b     7.06054
_cell_length_c     7.06054
_cell_angle_alpha  99.71139
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.60952
_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 0.25000 0.32877 0.32877 1.00000
  Ba2 Ba 0.75000 0.67123 0.67123 1.00000
  Li1 Li 0.75000 0.46373 0.06335 1.00000
  Li2 Li 0.75000 0.06335 0.46373 1.00000
  Li3 Li 0.25000 0.53627 0.93665 1.00000
  Li4 Li 0.75000 0.04681 0.04681 1.00000
  Li5 Li 0.25000 0.95319 0.95319 1.00000
  Li6 Li 0.25000 0.93665 0.53627 1.00000
  Ga1 Ga 0.50000 0.78421 0.21579 1.00000
  Ga2 Ga 0.00000 0.78421 0.21579 1.00000
  Ga3 Ga 0.00000 0.21579 0.78421 1.00000
  Ga4 Ga 0.50000 0.21579 0.78421 1.00000
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