Navigation

HEAS Data Platform · Materials Science Database

BaLi3Bi2

Alexandria ALEX

Alex-ID: agm005671434 · Space group: Immm (#71)

Basic Information

Formula
BaLi3Bi2
Alex-ID
agm005671434
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
335.62
ų
Cell a
4.9942
Å
Cell b
9.3146
Å
Cell c
9.3066
Å
α angle
54.40
°
β angle
74.43
°
γ angle
74.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi3Bi2
Ba
2.00 · 16.7%
Li
6.00 · 50.0%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.6129
eV/atom
Corrected total energy
-38.2075
eV
Raw total energy
-38.2075
eV

Electronic Structure

Indirect band gap
0.1826
eV
Direct band gap
0.5070
eV
DOS at Fermi level
0.1008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

Ba(Li2Bi)2 Ba(LiBi)2

Computed at

2023-08-29 16:50:13.887375

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: agm005671434).

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 agm005671434
data_agm005671434
_cell_length_a     4.99418
_cell_length_b     9.31462
_cell_length_c     9.30664
_cell_angle_alpha  54.39758
_cell_angle_beta   74.43431
_cell_angle_gamma  74.44842
_cell_volume       335.62058
_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 0.85966 0.13941 0.14108 1.00000
  Ba2 Ba 0.14034 0.86059 0.85892 1.00000
  Li1 Li 0.33577 0.48206 0.84564 1.00000
  Li2 Li 0.99958 0.34209 0.65877 1.00000
  Li3 Li 0.66306 0.15723 0.51718 1.00000
  Li4 Li 0.33694 0.84277 0.48282 1.00000
  Li5 Li 0.00042 0.65791 0.34123 1.00000
  Li6 Li 0.66423 0.51794 0.15436 1.00000
  Bi1 Bi 0.49971 0.17925 0.82134 1.00000
  Bi2 Bi 0.50029 0.82075 0.17866 1.00000
  Bi3 Bi 0.81443 0.68506 0.68557 1.00000
  Bi4 Bi 0.18557 0.31494 0.31443 1.00000
Get direct link