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Li2BiCl6

Alexandria ALEX

Alex-ID: agm003486571 · Space group: C2/m (#12)

Basic Information

Formula
Li2BiCl6
Alex-ID
agm003486571
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.47
ų
Cell a
4.2354
Å
Cell b
6.7824
Å
Cell c
10.2111
Å
α angle
63.45
°
β angle
78.03
°
γ angle
71.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2BiCl6
Li
2.00 · 22.2%
Bi
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-1.4860
eV/atom
Corrected total energy
-28.6056
eV
Raw total energy
-28.6056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
3.4207
Total magnetisation
1.0601
μB

Additional Information

Prototype ID

AB2C6_958_spg12

Decomposition

BiCl4 LiCl

Computed at

2022-02-28 10:11:25.471003

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: agm003486571).

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 agm003486571
data_agm003486571
_cell_length_a     4.23542
_cell_length_b     6.78238
_cell_length_c     10.21114
_cell_angle_alpha  63.44712
_cell_angle_beta   78.03043
_cell_angle_gamma  71.80590
_cell_volume       248.47498
_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
  Li1 Li 0.21768 0.71914 0.84549 1.00000
  Li2 Li 0.78232 0.28086 0.15451 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.66994 0.70578 0.95433 1.00000
  Cl2 Cl 0.33006 0.29422 0.04567 1.00000
  Cl3 Cl 0.94979 0.85629 0.24413 1.00000
  Cl4 Cl 0.35596 0.69232 0.59576 1.00000
  Cl5 Cl 0.05021 0.14371 0.75587 1.00000
  Cl6 Cl 0.64404 0.30768 0.40424 1.00000
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