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Na2Sn4Pb3

Alexandria ALEX

Alex-ID: agm005654126 · Space group: C2/m (#12)

Basic Information

Formula
Na2Sn4Pb3
Alex-ID
agm005654126
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.87
ų
Cell a
3.4850
Å
Cell b
5.9893
Å
Cell c
13.0416
Å
α angle
90.07
°
β angle
82.32
°
γ angle
73.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sn4Pb3
Na
2.00 · 22.2%
Sn
4.00 · 44.4%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.0552
eV/atom
Corrected total energy
-30.2712
eV
Raw total energy
-30.2712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0522
eV
DOS at Fermi level
3.8525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_845_spg12

Decomposition

Na3Sn8 NaPb3 Sn

Computed at

2023-06-27 10:53:53.440338

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: agm005654126).

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 agm005654126
data_agm005654126
_cell_length_a     3.48501
_cell_length_b     5.98926
_cell_length_c     13.04160
_cell_angle_alpha  90.06865
_cell_angle_beta   82.32167
_cell_angle_gamma  73.08587
_cell_volume       257.87113
_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 0.33765 0.10394 0.22076 1.00000
  Na2 Na 0.66235 0.89606 0.77924 1.00000
  Sn1 Sn 0.66914 0.55212 0.10960 1.00000
  Sn2 Sn 0.99286 0.34261 0.67168 1.00000
  Sn3 Sn 0.00714 0.65739 0.32832 1.00000
  Sn4 Sn 0.33086 0.44788 0.89040 1.00000
  Pb1 Pb 0.33681 0.76916 0.55722 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.66319 0.23084 0.44278 1.00000
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