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Na4Sn5Pb

Alexandria ALEX

Alex-ID: agm006129683 · Space group: P4/mmm (#123)

Basic Information

Formula
Na4Sn5Pb
Alex-ID
agm006129683
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
269.78
ų
Cell a
3.2486
Å
Cell b
3.2486
Å
Cell c
25.5630
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sn5Pb
Na
4.00 · 40.0%
Sn
5.00 · 50.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-30.2251
eV
Raw total energy
-30.2251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0500
eV
DOS at Fermi level
4.9301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Na7Sn12 NaPb3 NaSn

Computed at

2023-10-17 14:36:16

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: agm006129683).

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 agm006129683
data_agm006129683
_cell_length_a     3.24865
_cell_length_b     3.24865
_cell_length_c     25.56298
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.78409
_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
  Na1 Na 0.00000 0.00000 0.20761 1.00000
  Na2 Na 0.00000 0.00000 0.40219 1.00000
  Na3 Na 0.00000 0.00000 0.59781 1.00000
  Na4 Na 0.00000 0.00000 0.79239 1.00000
  Sn1 Sn 0.50000 0.50000 0.10796 1.00000
  Sn2 Sn 0.50000 0.50000 0.30452 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Sn4 Sn 0.50000 0.50000 0.69548 1.00000
  Sn5 Sn 0.50000 0.50000 0.89204 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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