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Ni2PdPt4

Alexandria ALEX

Alex-ID: agm005836366 · Space group: P4/mmm (#123)

Basic Information

Formula
Ni2PdPt4
Alex-ID
agm005836366
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
107.35
ų
Cell a
2.6634
Å
Cell b
6.3491
Å
Cell c
6.3486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2PdPt4
Ni
2.00 · 28.6%
Pd
1.00 · 14.3%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
0.1489
eV/atom
Corrected total energy
-40.0704
eV
Raw total energy
-40.0704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.2749
Total magnetisation
-0.0062
μB

Additional Information

Prototype ID

AB2C4_608_spg123

Decomposition

PdPt4 NiPdPt2 NiPt

Computed at

2023-10-19 10:49:30

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: agm005836366).

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 agm005836366
data_agm005836366
_cell_length_a     2.66337
_cell_length_b     6.34907
_cell_length_c     6.34858
_cell_angle_alpha  90.00054
_cell_angle_beta   89.99875
_cell_angle_gamma  89.99104
_cell_volume       107.35416
_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 0.50001 0.00004 1.00000
  Ni2 Ni 0.50000 0.00001 0.50005 1.00000
  Pd1 Pd 0.99998 0.99999 0.99991 1.00000
  Pt1 Pt 0.00003 0.70971 0.29034 1.00000
  Pt2 Pt 0.99998 0.29030 0.29033 1.00000
  Pt3 Pt 0.00007 0.29038 0.70967 1.00000
  Pt4 Pt 0.99993 0.70962 0.70966 1.00000
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