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Sn3Pb4

Alexandria ALEX

Alex-ID: agm009771982 · Space group: P-1 (#2)

Basic Information

Formula
Sn3Pb4
Alex-ID
agm009771982
Elements
2
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
209.28
ų
Cell a
5.4679
Å
Cell b
6.0270
Å
Cell c
6.7173
Å
α angle
90.64
°
β angle
93.94
°
γ angle
108.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3Pb4
Sn
3.00 · 42.9%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
0.0475
eV/atom
Corrected total energy
-26.5092
eV
Raw total energy
-26.5092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
3.5758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_18_spg146

Decomposition

Pb Sn

Computed at

2024-06-27 14:58:09.315549

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: agm009771982).

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 agm009771982
data_agm009771982
_cell_length_a     5.46793
_cell_length_b     6.02700
_cell_length_c     6.71726
_cell_angle_alpha  90.64047
_cell_angle_beta   93.94310
_cell_angle_gamma  108.52091
_cell_volume       209.27944
_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
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.06465 0.13314 0.28763 1.00000
  Sn3 Sn 0.93535 0.86686 0.71237 1.00000
  Pb1 Pb 0.35194 0.71284 0.43400 1.00000
  Pb2 Pb 0.64806 0.28716 0.56600 1.00000
  Pb3 Pb 0.78957 0.57846 0.13153 1.00000
  Pb4 Pb 0.21043 0.42154 0.86847 1.00000
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