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Ba3(LiBi)2

Alexandria ALEX

Alex-ID: agm024809072 · Space group: R-3m (#166)

Basic Information

Formula
Ba3(LiBi)2
Alex-ID
agm024809072
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.88
ų
Cell a
4.9609
Å
Cell b
4.9609
Å
Cell c
13.7563
Å
α angle
79.75
°
β angle
100.25
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(LiBi)2
Ba
3.00 · 42.9%
Li
2.00 · 28.6%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.6654
eV/atom
Corrected total energy
-22.0159
eV
Raw total energy
-22.0159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
2.8052
Total magnetisation
0.2484
μB

Additional Information

Prototype ID

A2B2C3_569_spg12

Decomposition

BaLiBi Ba

Computed at

2025-05-19 09:27:05

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: agm024809072).

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 agm024809072
data_agm024809072
_cell_length_a     4.96091
_cell_length_b     4.96091
_cell_length_c     13.75627
_cell_angle_alpha  79.74652
_cell_angle_beta   100.25348
_cell_angle_gamma  120.01875
_cell_volume       286.87995
_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 0.88424 0.11576 0.64736 1.00000
  Ba2 Ba 0.11576 0.88424 0.35264 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.39085 0.60915 0.17649 1.00000
  Li2 Li 0.60915 0.39085 0.82351 1.00000
  Bi1 Bi 0.27520 0.72480 0.82215 1.00000
  Bi2 Bi 0.72480 0.27520 0.17785 1.00000
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