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HEAS Data Platform · Materials Science Database

Ni3Sn5Bi

Alexandria ALEX

Alex-ID: agm003563643 · Space group: C2/m (#12)

Basic Information

Formula
Ni3Sn5Bi
Alex-ID
agm003563643
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.32
ų
Cell a
7.1794
Å
Cell b
7.1794
Å
Cell c
9.4979
Å
α angle
68.34
°
β angle
68.34
°
γ angle
73.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Sn5Bi
Ni
6.00 · 33.3%
Sn
10.00 · 55.6%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-0.0706
eV/atom
Corrected total energy
-83.7643
eV
Raw total energy
-83.7643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
8.0262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_230_spg12

Decomposition

Ni3Sn4 NiSn2 Bi

Computed at

2022-03-25 03:39:21.149318

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: agm003563643).

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 agm003563643
data_agm003563643
_cell_length_a     7.17939
_cell_length_b     7.17939
_cell_length_c     9.49792
_cell_angle_alpha  68.34306
_cell_angle_beta   68.34306
_cell_angle_gamma  73.99064
_cell_volume       417.32276
_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 0.67006 0.67006 0.84097 1.00000
  Ni2 Ni 0.64330 0.64330 0.35209 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.00000 0.00000 0.50000 1.00000
  Ni5 Ni 0.32994 0.32994 0.15903 1.00000
  Ni6 Ni 0.35670 0.35670 0.64791 1.00000
  Sn1 Sn 0.95486 0.37214 0.32871 1.00000
  Sn2 Sn 0.29033 0.70967 0.00000 1.00000
  Sn3 Sn 0.75933 0.75933 0.04068 1.00000
  Sn4 Sn 0.42370 0.42370 0.35081 1.00000
  Sn5 Sn 0.57630 0.57630 0.64919 1.00000
  Sn6 Sn 0.24067 0.24067 0.95932 1.00000
  Sn7 Sn 0.37214 0.95486 0.32871 1.00000
  Sn8 Sn 0.70967 0.29033 0.00000 1.00000
  Sn9 Sn 0.04514 0.62786 0.67129 1.00000
  Sn10 Sn 0.62786 0.04514 0.67129 1.00000
  Bi1 Bi 0.10866 0.10866 0.68790 1.00000
  Bi2 Bi 0.89134 0.89134 0.31210 1.00000
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