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NaSn4Pb7

Alexandria ALEX

Alex-ID: agm006076751 · Space group: P-1 (#2)

Basic Information

Formula
NaSn4Pb7
Alex-ID
agm006076751
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
364.79
ų
Cell a
5.9952
Å
Cell b
9.3536
Å
Cell c
9.3147
Å
α angle
78.30
°
β angle
90.03
°
γ angle
46.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSn4Pb7
Na
1.00 · 8.3%
Sn
4.00 · 33.3%
Pb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-42.8960
eV
Raw total energy
-42.8960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_234_spg2

Decomposition

NaPb3 Pb Sn

Computed at

2023-08-14 10:57:48.810272

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: agm006076751).

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 agm006076751
data_agm006076751
_cell_length_a     5.99517
_cell_length_b     9.35360
_cell_length_c     9.31474
_cell_angle_alpha  78.29934
_cell_angle_beta   90.02618
_cell_angle_gamma  46.66230
_cell_volume       364.79275
_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 0.00000 1.00000
  Sn1 Sn 0.62033 0.62013 0.26760 1.00000
  Sn2 Sn 0.37967 0.37987 0.73240 1.00000
  Sn3 Sn 0.88119 0.82781 0.72583 1.00000
  Sn4 Sn 0.11881 0.17219 0.27417 1.00000
  Pb1 Pb 0.73109 0.51759 0.92609 1.00000
  Pb2 Pb 0.26891 0.48241 0.07391 1.00000
  Pb3 Pb 0.03105 0.24888 0.64149 1.00000
  Pb4 Pb 0.96895 0.75112 0.35851 1.00000
  Pb5 Pb 0.43086 0.78540 0.56917 1.00000
  Pb6 Pb 0.50000 0.00000 0.00000 1.00000
  Pb7 Pb 0.56914 0.21460 0.43083 1.00000
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