Navigation

HEAS Data Platform · Materials Science Database

Ba3Sn2Pb5

Alexandria ALEX

Alex-ID: agm003344263 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ba3Sn2Pb5
Alex-ID
agm003344263
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
774.99
ų
Cell a
7.3944
Å
Cell b
10.8858
Å
Cell c
10.8858
Å
α angle
82.31
°
β angle
70.15
°
γ angle
70.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sn2Pb5
Ba
6.00 · 30.0%
Sn
4.00 · 20.0%
Pb
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-0.3129
eV/atom
Corrected total energy
-70.8899
eV
Raw total energy
-70.8899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
11.2930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Ba3Sn5 Ba3Pb5 BaPb3

Computed at

2022-02-02 13:55:36.841702

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: agm003344263).

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 agm003344263
data_agm003344263
_cell_length_a     7.39436
_cell_length_b     10.88576
_cell_length_c     10.88576
_cell_angle_alpha  82.31497
_cell_angle_beta   70.14541
_cell_angle_gamma  70.14537
_cell_volume       774.98832
_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 0.25000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.00000 0.00000 1.00000
  Ba3 Ba 0.37445 0.39274 0.85836 1.00000
  Ba4 Ba 0.62555 0.60726 0.14164 1.00000
  Ba5 Ba 0.87445 0.85836 0.39274 1.00000
  Ba6 Ba 0.12555 0.14164 0.60726 1.00000
  Sn1 Sn 0.13715 0.71339 0.01231 1.00000
  Sn2 Sn 0.86285 0.28661 0.98769 1.00000
  Sn3 Sn 0.63715 0.01231 0.71339 1.00000
  Sn4 Sn 0.36285 0.98769 0.28661 1.00000
  Pb1 Pb 0.25000 0.50000 0.50000 1.00000
  Pb2 Pb 0.75000 0.50000 0.50000 1.00000
  Pb3 Pb 0.50186 0.74814 0.74814 1.00000
  Pb4 Pb 0.99814 0.25186 0.25186 1.00000
  Pb5 Pb 0.49814 0.25186 0.25186 1.00000
  Pb6 Pb 0.00186 0.74814 0.74814 1.00000
  Pb7 Pb 0.12581 0.51566 0.23272 1.00000
  Pb8 Pb 0.87419 0.48434 0.76728 1.00000
  Pb9 Pb 0.62581 0.23272 0.51566 1.00000
  Pb10 Pb 0.37419 0.76728 0.48434 1.00000
Get direct link