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SnPb5

Alexandria ALEX

Alex-ID: agm005545672 · Space group: Cmmm (#65)

Basic Information

Formula
SnPb5
Alex-ID
agm005545672
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.04
ų
Cell a
3.4728
Å
Cell b
6.0318
Å
Cell c
9.4246
Å
α angle
108.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPb5
Sn
1.00 · 16.7%
Pb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
0.0429
eV/atom
Corrected total energy
-22.2870
eV
Raw total energy
-22.2870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
4.1710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_72_spg65

Decomposition

Pb Sn

Computed at

2023-05-29 06:36:37.246674

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: agm005545672).

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 agm005545672
data_agm005545672
_cell_length_a     3.47285
_cell_length_b     6.03184
_cell_length_c     9.42461
_cell_angle_alpha  108.66320
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.04238
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.83920 0.67841 1.00000
  Pb2 Pb 0.00000 0.66939 0.33878 1.00000
  Pb3 Pb 0.50000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.33061 0.66122 1.00000
  Pb5 Pb 0.50000 0.16080 0.32159 1.00000
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