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Na2Sn3Pb2

Alexandria ALEX

Alex-ID: agm005559367 · Space group: C2/m (#12)

Basic Information

Formula
Na2Sn3Pb2
Alex-ID
agm005559367
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.22
ų
Cell a
5.9012
Å
Cell b
5.9012
Å
Cell c
9.0435
Å
α angle
71.53
°
β angle
122.06
°
γ angle
132.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sn3Pb2
Na
2.00 · 28.6%
Sn
3.00 · 42.9%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.0851
eV/atom
Corrected total energy
-22.6588
eV
Raw total energy
-22.6588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
3.7551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

NaSn2 Na3Sn8 NaPb3

Computed at

2023-06-09 10:36:51.682854

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: agm005559367).

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 agm005559367
data_agm005559367
_cell_length_a     5.90118
_cell_length_b     5.90118
_cell_length_c     9.04347
_cell_angle_alpha  71.52757
_cell_angle_beta   122.05806
_cell_angle_gamma  132.23357
_cell_volume       197.21960
_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 0.42801 0.71709 0.14510 1.00000
  Na2 Na 0.57199 0.28291 0.85490 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.72515 0.85438 0.57953 1.00000
  Sn3 Sn 0.27485 0.14562 0.42047 1.00000
  Pb1 Pb 0.15171 0.56557 0.71728 1.00000
  Pb2 Pb 0.84829 0.43443 0.28272 1.00000
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