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Ni5Pd5Pt2

Alexandria ALEX

Alex-ID: agm005662787 · Space group: C2/m (#12)

Basic Information

Formula
Ni5Pd5Pt2
Alex-ID
agm005662787
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.24
ų
Cell a
3.7051
Å
Cell b
6.0957
Å
Cell c
8.1291
Å
α angle
72.90
°
β angle
76.83
°
γ angle
72.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Pd5Pt2
Ni
5.00 · 41.7%
Pd
5.00 · 41.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-66.9889
eV
Raw total energy
-66.9889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
19.1593
Total magnetisation
6.2772
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Ni3Pt Pd NiPt

Computed at

2023-06-19 04:41:13.878270

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: agm005662787).

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 agm005662787
data_agm005662787
_cell_length_a     3.70510
_cell_length_b     6.09575
_cell_length_c     8.12913
_cell_angle_alpha  72.89792
_cell_angle_beta   76.82710
_cell_angle_gamma  72.30749
_cell_volume       165.23519
_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 0.50000 0.50000 1.00000
  Ni2 Ni 0.33090 0.33842 0.99978 1.00000
  Ni3 Ni 0.42239 0.90853 0.24669 1.00000
  Ni4 Ni 0.57761 0.09147 0.75331 1.00000
  Ni5 Ni 0.66910 0.66158 0.00022 1.00000
  Pd1 Pd 0.83860 0.82717 0.49563 1.00000
  Pd2 Pd 0.24508 0.75231 0.75753 1.00000
  Pd3 Pd 0.75492 0.24769 0.24247 1.00000
  Pd4 Pd 0.16140 0.17283 0.50437 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.91579 0.41145 0.75697 1.00000
  Pt2 Pt 0.08421 0.58855 0.24303 1.00000
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