Navigation

HEAS Data Platform · Materials Science Database

Ni5(Pd2Pt)2

Alexandria ALEX

Alex-ID: agm005668986 · Space group: C2/m (#12)

Basic Information

Formula
Ni5(Pd2Pt)2
Alex-ID
agm005668986
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.16
ų
Cell a
4.9538
Å
Cell b
4.9538
Å
Cell c
8.0030
Å
α angle
68.18
°
β angle
68.18
°
γ angle
60.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5(Pd2Pt)2
Ni
5.00 · 45.5%
Pd
4.00 · 36.4%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
0.1097
eV/atom
Corrected total energy
-60.6596
eV
Raw total energy
-60.6596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
18.0046
Total magnetisation
5.5313
μB

Additional Information

Prototype ID

A2B4C5_149_spg12

Decomposition

Ni3Pt Pd NiPt

Computed at

2023-06-22 07:37:31.501046

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: agm005668986).

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 agm005668986
data_agm005668986
_cell_length_a     4.95379
_cell_length_b     4.95380
_cell_length_c     8.00305
_cell_angle_alpha  68.18037
_cell_angle_beta   68.18130
_cell_angle_gamma  60.39281
_cell_volume       154.15796
_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 0.73118 0.23626 0.76288 1.00000
  Ni2 Ni 0.26882 0.76374 0.23712 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.23625 0.73119 0.76289 1.00000
  Ni5 Ni 0.76375 0.26881 0.23711 1.00000
  Pd1 Pd 0.31208 0.31205 0.55141 1.00000
  Pd2 Pd 0.68792 0.68795 0.44859 1.00000
  Pd3 Pd 0.71826 0.71828 0.79105 1.00000
  Pd4 Pd 0.28174 0.28172 0.20895 1.00000
  Pt1 Pt 0.17870 0.17871 0.92947 1.00000
  Pt2 Pt 0.82130 0.82129 0.07053 1.00000
Get direct link