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Ni7Sn8

Alexandria ALEX

Alex-ID: agm005287749 · Space group: P2/m (#10)

Basic Information

Formula
Ni7Sn8
Alex-ID
agm005287749
Elements
2
Sites
15
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
263.98
ų
Cell a
4.0946
Å
Cell b
5.2500
Å
Cell c
12.5038
Å
α angle
79.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni7Sn8
Ni
7.00 · 46.7%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.2288
eV/atom
Corrected total energy
-75.9418
eV
Raw total energy
-75.9418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
6.7235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B8_21_spg10

Decomposition

Ni3Sn4 Ni6Sn5

Computed at

2023-05-06 22:48:19.163212

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: agm005287749).

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 agm005287749
data_agm005287749
_cell_length_a     4.09464
_cell_length_b     5.24996
_cell_length_c     12.50381
_cell_angle_alpha  79.14488
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.98076
_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 0.50000 0.37624 0.29276 1.00000
  Ni2 Ni 0.00000 0.87296 0.78006 1.00000
  Ni3 Ni 0.00000 0.12704 0.21994 1.00000
  Ni4 Ni 0.50000 0.62376 0.70724 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Ni6 Ni 0.50000 0.50000 0.50000 1.00000
  Ni7 Ni 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.86100 0.33265 1.00000
  Sn2 Sn 0.00000 0.35205 0.81629 1.00000
  Sn3 Sn 0.00000 0.64795 0.18371 1.00000
  Sn4 Sn 0.50000 0.13900 0.66735 1.00000
  Sn5 Sn 0.50000 0.22106 0.08071 1.00000
  Sn6 Sn 0.00000 0.73749 0.56901 1.00000
  Sn7 Sn 0.00000 0.26251 0.43099 1.00000
  Sn8 Sn 0.50000 0.77894 0.91929 1.00000
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