Li8Sn3Bi4

Alexandria ALEX

Alex-ID: agm005703755 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula

Li8Sn3Bi4

Alex-ID

agm005703755

Elements

Sites

Space group

Pm-3m (#221)

Crystal system

cubic

Volume

685.20

Å³

Cell a

9.8956

Cell b

9.8956

Cell c

9.8956

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li8Sn3Bi4

16.00 · 53.3%

6.00 · 20.0%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0146

eV/atom

Formation energy

-0.3704

eV/atom

Corrected total energy

-96.7968

Raw total energy

-96.7968

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.7264

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_74_spg221

Decomposition

Li2Bi Sn

Computed at

2023-06-29 18:18:13.057642

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: agm005703755).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005703755
data_agm005703755
_cell_length_a     9.89562
_cell_length_b     9.89562
_cell_length_c     9.89562
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       685.19576
_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 0.60485 0.13172 0.13172 1.00000
  Li2 Li 0.39515 0.86828 0.86828 1.00000
  Li3 Li 0.13172 0.13172 0.60485 1.00000
  Li4 Li 0.13172 0.13172 0.13172 1.00000
  Li5 Li 0.86828 0.86828 0.39515 1.00000
  Li6 Li 0.86828 0.86828 0.86828 1.00000
  Li7 Li 0.13172 0.60485 0.13172 1.00000
  Li8 Li 0.86828 0.39515 0.86828 1.00000
  Li9 Li 0.89744 0.36752 0.36752 1.00000
  Li10 Li 0.10256 0.63248 0.63248 1.00000
  Li11 Li 0.36752 0.36752 0.89744 1.00000
  Li12 Li 0.36752 0.36752 0.36752 1.00000
  Li13 Li 0.63248 0.63248 0.10256 1.00000
  Li14 Li 0.63248 0.63248 0.63248 1.00000
  Li15 Li 0.36752 0.89744 0.36752 1.00000
  Li16 Li 0.63248 0.10256 0.63248 1.00000
  Sn1 Sn 0.74951 0.74951 0.25049 1.00000
  Sn2 Sn 0.25049 0.25049 0.74951 1.00000
  Sn3 Sn 0.74951 0.25049 0.25049 1.00000
  Sn4 Sn 0.25049 0.74951 0.74951 1.00000
  Sn5 Sn 0.74951 0.25049 0.74951 1.00000
  Sn6 Sn 0.25049 0.74951 0.25049 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.50000 0.00000 0.00000 1.00000
  Bi5 Bi 0.00000 0.50000 0.50000 1.00000
  Bi6 Bi 0.50000 0.00000 0.50000 1.00000
  Bi7 Bi 0.00000 0.50000 0.00000 1.00000
  Bi8 Bi 0.50000 0.50000 0.50000 1.00000

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