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Ni3(PdPt2)2

Alexandria ALEX

Alex-ID: agm005653577 · Space group: C2/m (#12)

Basic Information

Formula
Ni3(PdPt2)2
Alex-ID
agm005653577
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.48
ų
Cell a
2.7123
Å
Cell b
6.4846
Å
Cell c
7.5963
Å
α angle
96.88
°
β angle
100.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3(PdPt2)2
Ni
3.00 · 33.3%
Pd
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
0.0365
eV/atom
Corrected total energy
-51.7613
eV
Raw total energy
-51.7613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.0869
Total magnetisation
4.2184
μB

Additional Information

Prototype ID

A2B3C4_696_spg12

Decomposition

NiPdPt2 Pd NiPt

Computed at

2023-06-27 17:32:32.251486

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: agm005653577).

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 agm005653577
data_agm005653577
_cell_length_a     2.71227
_cell_length_b     6.48462
_cell_length_c     7.59629
_cell_angle_alpha  96.87614
_cell_angle_beta   100.28392
_cell_angle_gamma  90.00000
_cell_volume       130.48051
_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 0.10764 0.37758 0.21527 1.00000
  Ni2 Ni 0.89236 0.62242 0.78473 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66065 0.05000 0.32129 1.00000
  Pd2 Pd 0.33935 0.95000 0.67871 1.00000
  Pt1 Pt 0.54319 0.69322 0.08638 1.00000
  Pt2 Pt 0.28074 0.33847 0.56148 1.00000
  Pt3 Pt 0.45681 0.30678 0.91362 1.00000
  Pt4 Pt 0.71926 0.66153 0.43852 1.00000
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