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NiSn4Pt

Alexandria ALEX

Alex-ID: agm003744005 · Space group: P2_1/c (#14)

Basic Information

Formula
NiSn4Pt
Alex-ID
agm003744005
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
265.14
ų
Cell a
5.5097
Å
Cell b
6.9254
Å
Cell c
6.9490
Å
α angle
90.00
°
β angle
89.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSn4Pt
Ni
2.00 · 16.7%
Sn
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.2176
eV/atom
Corrected total energy
-58.3772
eV
Raw total energy
-58.3772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
3.9658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1145_spg53

Decomposition

Ni(Sn5Pt2)2 NiSn2

Computed at

2022-04-18 18:46:22.824313

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: agm003744005).

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 agm003744005
data_agm003744005
_cell_length_a     5.50971
_cell_length_b     6.92538
_cell_length_c     6.94900
_cell_angle_alpha  90.00000
_cell_angle_beta   89.46646
_cell_angle_gamma  90.00000
_cell_volume       265.14062
_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 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.92847 0.63351 0.15906 1.00000
  Sn2 Sn 0.57153 0.13351 0.84094 1.00000
  Sn3 Sn 0.40915 0.35599 0.35801 1.00000
  Sn4 Sn 0.09085 0.85599 0.64199 1.00000
  Sn5 Sn 0.07153 0.36649 0.84094 1.00000
  Sn6 Sn 0.42847 0.86649 0.15906 1.00000
  Sn7 Sn 0.59085 0.64401 0.64199 1.00000
  Sn8 Sn 0.90915 0.14401 0.35801 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
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