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Li(Sn4Bi3)2

Alexandria ALEX

Alex-ID: agm072995201 · Space group: P-1 (#2)

Basic Information

Formula
Li(Sn4Bi3)2
Alex-ID
agm072995201
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
448.65
ų
Cell a
9.5130
Å
Cell b
8.5372
Å
Cell c
9.1300
Å
α angle
114.95
°
β angle
71.74
°
γ angle
138.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Sn4Bi3)2
Li
1.00 · 6.7%
Sn
8.00 · 53.3%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-56.9695
eV
Raw total energy
-56.9695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_601_spg2

Decomposition

Bi Sn LiBi

Computed at

2024-10-06 23:04:03.210346

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: agm072995201).

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 agm072995201
data_agm072995201
_cell_length_a     9.51303
_cell_length_b     8.53720
_cell_length_c     9.12999
_cell_angle_alpha  114.95042
_cell_angle_beta   71.73865
_cell_angle_gamma  138.13746
_cell_volume       448.64816
_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 0.06681 0.00011 0.00011 1.00000
  Sn1 Sn 0.37565 0.20527 0.38309 1.00000
  Sn2 Sn 0.44317 0.80196 0.58452 1.00000
  Sn3 Sn 0.10573 0.79545 0.59402 1.00000
  Sn4 Sn 0.75731 0.79476 0.61693 1.00000
  Sn5 Sn 0.05875 0.38548 0.78651 1.00000
  Sn6 Sn 0.68975 0.19794 0.41550 1.00000
  Sn7 Sn 0.02709 0.20439 0.40585 1.00000
  Sn8 Sn 0.07492 0.61450 0.21329 1.00000
  Bi1 Bi 0.76299 0.44737 0.81408 1.00000
  Bi2 Bi 0.74479 0.02911 0.01891 1.00000
  Bi3 Bi 0.37267 0.35957 0.78576 1.00000
  Bi4 Bi 0.37077 0.55277 0.18602 1.00000
  Bi5 Bi 0.38869 0.97100 0.98114 1.00000
  Bi6 Bi 0.76089 0.64033 0.21427 1.00000
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