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Na5(SnPb)3

Alexandria ALEX

Alex-ID: agm005682365 · Space group: P-62m (#189)

Basic Information

Formula
Na5(SnPb)3
Alex-ID
agm005682365
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
358.67
ų
Cell a
3.5779
Å
Cell b
10.7589
Å
Cell c
10.7589
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(SnPb)3
Na
5.00 · 45.5%
Sn
3.00 · 27.3%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
-0.0042
eV/atom
Corrected total energy
-29.7750
eV
Raw total energy
-29.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

NaPb3 NaSn NaPb

Computed at

2023-06-24 09:04:28.461072

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: agm005682365).

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 agm005682365
data_agm005682365
_cell_length_a     3.57792
_cell_length_b     10.75889
_cell_length_c     10.75889
_cell_angle_alpha  119.99999
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00002
_cell_volume       358.67083
_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 0.50000 0.66667 0.33333 1.00000
  Na2 Na 0.50000 0.33333 0.66667 1.00000
  Na3 Na 0.50000 0.33955 0.00000 1.00000
  Na4 Na 0.50000 0.66045 0.66045 1.00000
  Na5 Na 0.50000 0.00000 0.33955 1.00000
  Sn1 Sn 0.50000 0.83291 1.00000 1.00000
  Sn2 Sn 0.50000 0.16709 0.16709 1.00000
  Sn3 Sn 0.50000 1.00000 0.83291 1.00000
  Pb1 Pb 0.00000 0.59860 0.00000 1.00000
  Pb2 Pb 1.00000 0.00000 0.59860 1.00000
  Pb3 Pb 1.00000 0.40140 0.40140 1.00000
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