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HEAS Data Platform · Materials Science Database

Ba3Sn3Pb8

Alexandria ALEX

Alex-ID: agm005689192 · Space group: Immm (#71)

Basic Information

Formula
Ba3Sn3Pb8
Alex-ID
agm005689192
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
491.30
ų
Cell a
5.4916
Å
Cell b
9.9729
Å
Cell c
9.9729
Å
α angle
73.26
°
β angle
74.02
°
γ angle
74.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sn3Pb8
Ba
3.00 · 21.4%
Sn
3.00 · 21.4%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.2923
eV/atom
Corrected total energy
-51.5351
eV
Raw total energy
-51.5351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.3998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

BaPb3 BaSn2 Pb

Computed at

2023-06-29 11:26:09.229884

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: agm005689192).

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 agm005689192
data_agm005689192
_cell_length_a     5.49160
_cell_length_b     9.97295
_cell_length_c     9.97295
_cell_angle_alpha  73.25871
_cell_angle_beta   74.01862
_cell_angle_gamma  74.01863
_cell_volume       491.29758
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.80621 0.19379 0.19379 1.00000
  Ba3 Ba 0.19379 0.80621 0.80621 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 1.00000 0.81775 0.18225 1.00000
  Sn3 Sn 0.00000 0.18225 0.81775 1.00000
  Pb1 Pb 0.64033 0.07887 0.64046 1.00000
  Pb2 Pb 0.35967 0.92113 0.35954 1.00000
  Pb3 Pb 0.64033 0.64046 0.07887 1.00000
  Pb4 Pb 0.35967 0.35954 0.92113 1.00000
  Pb5 Pb 0.85046 0.78521 0.51387 1.00000
  Pb6 Pb 0.14954 0.21479 0.48613 1.00000
  Pb7 Pb 0.85046 0.51387 0.78521 1.00000
  Pb8 Pb 0.14954 0.48613 0.21479 1.00000
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