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La6Sn2Pb

Alexandria ALEX

Alex-ID: agm005606982 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
La6Sn2Pb
Alex-ID
agm005606982
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
268.79
ų
Cell a
3.4066
Å
Cell b
9.5452
Å
Cell c
9.5452
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sn2Pb
La
6.00 · 66.7%
Sn
2.00 · 22.2%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2928
eV/atom
Formation energy
-0.3000
eV/atom
Corrected total energy
-43.9790
eV
Raw total energy
-43.9790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.3950
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_650_spg65

Decomposition

La5Sn3 La3Sn La4Pb3

Computed at

2023-07-09 14:34:08.760247

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: agm005606982).

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 agm005606982
data_agm005606982
_cell_length_a     3.40658
_cell_length_b     9.54521
_cell_length_c     9.54520
_cell_angle_alpha  119.99999
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00001
_cell_volume       268.79420
_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 0.50000 0.33814 0.33814 1.00000
  La2 La 0.50000 0.66186 0.66186 1.00000
  La3 La 0.50000 1.00000 0.66186 1.00000
  La4 La 0.50000 0.66186 1.00000 1.00000
  La5 La 0.50000 0.33814 1.00000 1.00000
  La6 La 0.50000 1.00000 0.33814 1.00000
  Sn1 Sn 0.00000 0.33333 0.66667 1.00000
  Sn2 Sn 1.00000 0.66667 0.33333 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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