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La8SnBi5

Alexandria ALEX

Alex-ID: agm006102414 · Space group: I-4 (#82)

Basic Information

Formula
La8SnBi5
Alex-ID
agm006102414
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
481.04
ų
Cell a
8.5494
Å
Cell b
8.5494
Å
Cell c
8.5494
Å
α angle
109.51
°
β angle
109.39
°
γ angle
109.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8SnBi5
La
8.00 · 57.1%
Sn
1.00 · 7.1%
Bi
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.9037
eV/atom
Corrected total energy
-75.4787
eV
Raw total energy
-75.4787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.8441
Total magnetisation
-0.0316
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

La5Bi3 La5(SnBi)2 LaBi

Computed at

2023-08-11 07:53:23.960744

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: agm006102414).

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 agm006102414
data_agm006102414
_cell_length_a     8.54936
_cell_length_b     8.54936
_cell_length_c     8.54936
_cell_angle_alpha  109.51302
_cell_angle_beta   109.38765
_cell_angle_gamma  109.51302
_cell_volume       481.03725
_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
  La1 La 0.12559 0.74620 0.01378 1.00000
  La2 La 0.98622 0.11181 0.73242 1.00000
  La3 La 0.77289 0.25292 0.37930 1.00000
  La4 La 0.62070 0.39359 0.87363 1.00000
  La5 La 0.48004 0.60641 0.22711 1.00000
  La6 La 0.62061 0.88819 0.87441 1.00000
  La7 La 0.26758 0.25380 0.37939 1.00000
  La8 La 0.12637 0.74708 0.51996 1.00000
  Sn1 Sn 0.25000 0.50000 0.75000 1.00000
  Bi1 Bi 0.99713 0.37319 0.12288 1.00000
  Bi2 Bi 0.87712 0.87425 0.25031 1.00000
  Bi3 Bi 0.74969 0.62681 0.62394 1.00000
  Bi4 Bi 0.50000 0.00000 0.50000 1.00000
  Bi5 Bi 0.37606 0.12575 0.00287 1.00000
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