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Ni(Sn3Pb4)2

Alexandria ALEX

Alex-ID: agm072968022 · Space group: C2/m (#12)

Basic Information

Formula
Ni(Sn3Pb4)2
Alex-ID
agm072968022
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
452.12
ų
Cell a
7.8058
Å
Cell b
7.8058
Å
Cell c
8.4105
Å
α angle
74.81
°
β angle
74.81
°
γ angle
68.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(Sn3Pb4)2
Ni
1.00 · 6.7%
Sn
6.00 · 40.0%
Pb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
0.0897
eV/atom
Corrected total energy
-58.1215
eV
Raw total energy
-58.1215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
6.9719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_66_spg148

Decomposition

NiSn2 Sn Pb

Computed at

2024-10-07 03:23:04.751219

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: agm072968022).

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 agm072968022
data_agm072968022
_cell_length_a     7.80580
_cell_length_b     7.80580
_cell_length_c     8.41051
_cell_angle_alpha  74.81286
_cell_angle_beta   74.81286
_cell_angle_gamma  68.46566
_cell_volume       452.12232
_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
  Ni1 Ni 0.97785 0.97785 0.44567 1.00000
  Sn1 Sn 0.47525 0.47525 0.69095 1.00000
  Sn2 Sn 0.15563 0.52597 0.01634 1.00000
  Sn3 Sn 0.52597 0.15563 0.01634 1.00000
  Sn4 Sn 0.48053 0.48053 0.20154 1.00000
  Sn5 Sn 0.80021 0.42977 0.87620 1.00000
  Sn6 Sn 0.42977 0.80021 0.87620 1.00000
  Pb1 Pb 0.11240 0.11240 0.66045 1.00000
  Pb2 Pb 0.84326 0.84326 0.23177 1.00000
  Pb3 Pb 0.84299 0.38687 0.37786 1.00000
  Pb4 Pb 0.84510 0.84510 0.79434 1.00000
  Pb5 Pb 0.38687 0.84299 0.37786 1.00000
  Pb6 Pb 0.11288 0.56892 0.51445 1.00000
  Pb7 Pb 0.11071 0.11071 0.09786 1.00000
  Pb8 Pb 0.56892 0.11288 0.51445 1.00000
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