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NiSn6PtAu2

Alexandria ALEX

Alex-ID: agm004969744 · Space group: P2_1/c (#14)

Basic Information

Formula
NiSn6PtAu2
Alex-ID
agm004969744
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
454.36
ų
Cell a
7.1884
Å
Cell b
6.6027
Å
Cell c
9.5765
Å
α angle
90.00
°
β angle
91.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSn6PtAu2
Ni
2.00 · 10.0%
Sn
12.00 · 60.0%
Pt
2.00 · 10.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.2181
eV/atom
Corrected total energy
-89.2491
eV
Raw total energy
-89.2491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
7.2962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Sn2Au Ni2Sn4Au Sn2Pt SnAu

Computed at

2022-07-27 19:43:09.381169

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: agm004969744).

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 agm004969744
data_agm004969744
_cell_length_a     7.18836
_cell_length_b     6.60273
_cell_length_c     9.57645
_cell_angle_alpha  90.00000
_cell_angle_beta   91.53733
_cell_angle_gamma  90.00000
_cell_volume       454.36201
_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 0.00000 1.00000
  Sn1 Sn 0.32871 0.65100 0.08243 1.00000
  Sn2 Sn 0.82871 0.84900 0.58243 1.00000
  Sn3 Sn 0.67129 0.34900 0.91757 1.00000
  Sn4 Sn 0.17129 0.15100 0.41757 1.00000
  Sn5 Sn 0.32646 0.67124 0.42325 1.00000
  Sn6 Sn 0.82646 0.82876 0.92325 1.00000
  Sn7 Sn 0.67354 0.32876 0.57675 1.00000
  Sn8 Sn 0.17354 0.17124 0.07675 1.00000
  Sn9 Sn 0.84712 0.45508 0.24005 1.00000
  Sn10 Sn 0.34712 0.04492 0.74005 1.00000
  Sn11 Sn 0.15288 0.54492 0.75995 1.00000
  Sn12 Sn 0.65288 0.95508 0.25995 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.02076 0.83939 0.22793 1.00000
  Au2 Au 0.52076 0.66061 0.72793 1.00000
  Au3 Au 0.97924 0.16061 0.77207 1.00000
  Au4 Au 0.47924 0.33939 0.27207 1.00000
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