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Ni2Pd5Pt4

Alexandria ALEX

Alex-ID: agm005677052 · Space group: P2/m (#10)

Basic Information

Formula
Ni2Pd5Pt4
Alex-ID
agm005677052
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
165.79
ų
Cell a
2.7288
Å
Cell b
6.9536
Å
Cell c
8.7644
Å
α angle
85.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Pd5Pt4
Ni
2.00 · 18.2%
Pd
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
0.0368
eV/atom
Corrected total energy
-61.4792
eV
Raw total energy
-61.4792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
19.7087
Total magnetisation
4.5150
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

NiPdPt2 Pd

Computed at

2023-06-22 07:08:58.663527

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: agm005677052).

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 agm005677052
data_agm005677052
_cell_length_a     2.72876
_cell_length_b     6.95364
_cell_length_c     8.76444
_cell_angle_alpha  85.49638
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.79048
_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 0.00000 0.93244 0.63235 1.00000
  Ni2 Ni 0.00000 0.06756 0.36765 1.00000
  Pd1 Pd 0.00000 0.44406 0.31495 1.00000
  Pd2 Pd 0.00000 0.82520 0.15410 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.17480 0.84590 1.00000
  Pd5 Pd 0.00000 0.55594 0.68505 1.00000
  Pt1 Pt 0.50000 0.25259 0.56674 1.00000
  Pt2 Pt 0.50000 0.81837 0.87633 1.00000
  Pt3 Pt 0.50000 0.74741 0.43326 1.00000
  Pt4 Pt 0.50000 0.18163 0.12367 1.00000
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