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Ni3Pt2Au

Alexandria ALEX

Alex-ID: agm017104872 · Space group: C2/c (#15)

Basic Information

Formula
Ni3Pt2Au
Alex-ID
agm017104872
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
166.28
ų
Cell a
7.1246
Å
Cell b
7.1246
Å
Cell c
4.7157
Å
α angle
88.35
°
β angle
91.65
°
γ angle
135.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Pt2Au
Ni
6.00 · 50.0%
Pt
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-65.3702
eV
Raw total energy
-65.3702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
19.5604
Total magnetisation
5.2205
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

Ni3Pt NiPt Au

Computed at

2025-04-14 04:41:59

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: agm017104872).

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 agm017104872
data_agm017104872
_cell_length_a     7.12463
_cell_length_b     7.12463
_cell_length_c     4.71571
_cell_angle_alpha  88.34926
_cell_angle_beta   91.65074
_cell_angle_gamma  135.97386
_cell_volume       166.27949
_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 0.38075 0.38075 0.75000 1.00000
  Ni2 Ni 0.61925 0.61925 0.25000 1.00000
  Ni3 Ni 0.29779 0.95698 0.58389 1.00000
  Ni4 Ni 0.95698 0.29779 0.91611 1.00000
  Ni5 Ni 0.04302 0.70221 0.08389 1.00000
  Ni6 Ni 0.70221 0.04302 0.41611 1.00000
  Pt1 Pt 0.54480 0.21096 0.07472 1.00000
  Pt2 Pt 0.78904 0.45520 0.57472 1.00000
  Pt3 Pt 0.21096 0.54480 0.42528 1.00000
  Pt4 Pt 0.45520 0.78904 0.92528 1.00000
  Au1 Au 0.12641 0.12641 0.25000 1.00000
  Au2 Au 0.87359 0.87359 0.75000 1.00000
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