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Ba(Sn3Pb)2

Alexandria ALEX

Alex-ID: agm005773291 · Space group: R-3m (#166)

Basic Information

Formula
Ba(Sn3Pb)2
Alex-ID
agm005773291
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
272.83
ų
Cell a
6.5102
Å
Cell b
6.5086
Å
Cell c
6.5086
Å
α angle
94.72
°
β angle
94.70
°
γ angle
94.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Sn3Pb)2
Ba
1.00 · 11.1%
Sn
6.00 · 66.7%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.1363
eV/atom
Corrected total energy
-34.5834
eV
Raw total energy
-34.5834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
3.7219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

BaSn4Pb Pb Sn

Computed at

2023-07-09 14:42:26.222920

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: agm005773291).

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 agm005773291
data_agm005773291
_cell_length_a     6.51015
_cell_length_b     6.50859
_cell_length_c     6.50859
_cell_angle_alpha  94.72050
_cell_angle_beta   94.70187
_cell_angle_gamma  94.70190
_cell_volume       272.82580
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.17383 0.49977 0.82569 1.00000
  Sn2 Sn 0.82617 0.17431 0.50023 1.00000
  Sn3 Sn 0.82617 0.50023 0.17431 1.00000
  Sn4 Sn 0.50000 0.17427 0.82573 1.00000
  Sn5 Sn 0.17383 0.82569 0.49977 1.00000
  Sn6 Sn 0.50000 0.82573 0.17427 1.00000
  Pb1 Pb 0.65644 0.65740 0.65740 1.00000
  Pb2 Pb 0.34356 0.34260 0.34260 1.00000
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