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BaSn5Pb2

Alexandria ALEX

Alex-ID: agm006012011 · Space group: I4/mmm (#139)

Basic Information

Formula
BaSn5Pb2
Alex-ID
agm006012011
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.82
ų
Cell a
5.6651
Å
Cell b
5.6651
Å
Cell c
8.7267
Å
α angle
108.94
°
β angle
108.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSn5Pb2
Ba
1.00 · 12.5%
Sn
5.00 · 62.5%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-0.1179
eV/atom
Corrected total energy
-30.2967
eV
Raw total energy
-30.2967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

BaSn4Pb Pb Sn

Computed at

2023-09-04 19:05:39

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: agm006012011).

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 agm006012011
data_agm006012011
_cell_length_a     5.66510
_cell_length_b     5.66510
_cell_length_c     8.72666
_cell_angle_alpha  108.94048
_cell_angle_beta   108.94048
_cell_angle_gamma  89.99999
_cell_volume       248.81772
_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 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.64250 0.14250 0.28500 1.00000
  Sn3 Sn 0.14250 0.64250 0.28500 1.00000
  Sn4 Sn 0.35750 0.85750 0.71500 1.00000
  Sn5 Sn 0.85750 0.35750 0.71500 1.00000
  Pb1 Pb 0.24569 0.24569 0.49139 1.00000
  Pb2 Pb 0.75431 0.75431 0.50861 1.00000
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