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La4Sn2Bi

Alexandria ALEX

Alex-ID: agm040421968 · Space group: I-42d (#122)

Basic Information

Formula
La4Sn2Bi
Alex-ID
agm040421968
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
475.61
ų
Cell a
8.5171
Å
Cell b
8.5171
Å
Cell c
8.5171
Å
α angle
109.44
°
β angle
109.44
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Sn2Bi
La
8.00 · 57.1%
Sn
4.00 · 28.6%
Bi
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.8365
eV/atom
Corrected total energy
-74.9035
eV
Raw total energy
-74.9035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.8085
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2C4_2571_spg9

Decomposition

La5Sn3 La5(SnBi)2 La4Sn3

Computed at

2024-11-09 00:58:41.937593

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: agm040421968).

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 agm040421968
data_agm040421968
_cell_length_a     8.51709
_cell_length_b     8.51709
_cell_length_c     8.51709
_cell_angle_alpha  109.43726
_cell_angle_beta   109.43726
_cell_angle_gamma  109.53916
_cell_volume       475.60961
_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 0.38027 0.98530 0.25008 1.00000
  La2 La 0.86981 0.61973 0.60502 1.00000
  La3 La 0.23530 0.13027 0.75008 1.00000
  La4 La 0.51478 0.76470 0.89498 1.00000
  La5 La 0.86973 0.61981 0.10502 1.00000
  La6 La 0.01470 0.26478 0.39498 1.00000
  La7 La 0.73522 0.13019 0.74992 1.00000
  La8 La 0.38019 0.48522 0.24992 1.00000
  Sn1 Sn 0.12500 0.50233 0.87733 1.00000
  Sn2 Sn 0.75233 0.87500 0.37733 1.00000
  Sn3 Sn 0.62500 0.24767 0.12267 1.00000
  Sn4 Sn 0.49767 0.37500 0.62267 1.00000
  Bi1 Bi 0.25000 0.75000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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