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Ni(Sn4Pd)2

Alexandria ALEX

Alex-ID: agm005998621 · Space group: P-1 (#2)

Basic Information

Formula
Ni(Sn4Pd)2
Alex-ID
agm005998621
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
264.98
ų
Cell a
5.3140
Å
Cell b
6.3951
Å
Cell c
8.5048
Å
α angle
108.44
°
β angle
90.03
°
γ angle
75.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(Sn4Pd)2
Ni
1.00 · 9.1%
Sn
8.00 · 72.7%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.1804
eV/atom
Corrected total energy
-50.1765
eV
Raw total energy
-50.1765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
5.4961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1916_spg2

Decomposition

Sn4Pd NiSn2 Sn2Pd

Computed at

2023-09-28 07:18:31

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: agm005998621).

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 agm005998621
data_agm005998621
_cell_length_a     5.31400
_cell_length_b     6.39509
_cell_length_c     8.50482
_cell_angle_alpha  108.43547
_cell_angle_beta   90.03377
_cell_angle_gamma  75.87603
_cell_volume       264.97946
_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 1.00000 0.00002 1.00000 1.00000
  Sn1 Sn 0.28304 0.74058 0.45448 1.00000
  Sn2 Sn 0.71696 0.25942 0.54551 1.00000
  Sn3 Sn 0.81776 0.84908 0.20384 1.00000
  Sn4 Sn 0.23643 0.17709 0.25670 1.00000
  Sn5 Sn 0.37008 0.63400 0.89398 1.00000
  Sn6 Sn 0.18224 0.15092 0.79614 1.00000
  Sn7 Sn 0.76356 0.82291 0.74327 1.00000
  Sn8 Sn 0.62993 0.36598 0.10600 1.00000
  Pd1 Pd 0.17563 0.41687 0.60397 1.00000
  Pd2 Pd 0.82437 0.58313 0.39602 1.00000
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