Navigation

HEAS Data Platform · Materials Science Database

Ba2SnPb6

Alexandria ALEX

Alex-ID: agm005665454 · Space group: R-3m (#166)

Basic Information

Formula
Ba2SnPb6
Alex-ID
agm005665454
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
328.07
ų
Cell a
7.5971
Å
Cell b
7.5971
Å
Cell c
7.9065
Å
α angle
61.18
°
β angle
61.18
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SnPb6
Ba
2.00 · 22.2%
Sn
1.00 · 11.1%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.2651
eV/atom
Corrected total energy
-32.4842
eV
Raw total energy
-32.4842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
4.9917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

BaPb3 BaSn2 Pb

Computed at

2023-07-09 15:00:14.575815

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: agm005665454).

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 agm005665454
data_agm005665454
_cell_length_a     7.59705
_cell_length_b     7.59707
_cell_length_c     7.90648
_cell_angle_alpha  61.17847
_cell_angle_beta   61.17834
_cell_angle_gamma  59.90928
_cell_volume       328.06521
_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
  Ba1 Ba 0.24371 0.24371 0.26819 1.00000
  Ba2 Ba 0.75629 0.75629 0.73181 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.21610 0.21610 0.79514 1.00000
  Pb2 Pb 0.22796 0.78346 0.20451 1.00000
  Pb3 Pb 0.77204 0.21654 0.79549 1.00000
  Pb4 Pb 0.78346 0.22796 0.20451 1.00000
  Pb5 Pb 0.21654 0.77204 0.79549 1.00000
  Pb6 Pb 0.78390 0.78390 0.20486 1.00000
Get direct link