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NiPd2Pt5

Alexandria ALEX

Alex-ID: agm044455472 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NiPd2Pt5
Alex-ID
agm044455472
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
120.90
ų
Cell a
3.9198
Å
Cell b
3.9198
Å
Cell c
7.8686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPd2Pt5
Ni
1.00 · 12.5%
Pd
2.00 · 25.0%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.0253
eV/atom
Corrected total energy
-46.8125
eV
Raw total energy
-46.8125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
14.1182
Total magnetisation
1.8981
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

PdPt4 NiPdPt2 Pd2Pt3

Computed at

2024-11-02 03:55:55.525576

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: agm044455472).

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 agm044455472
data_agm044455472
_cell_length_a     3.91977
_cell_length_b     3.91977
_cell_length_c     7.86859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.89772
_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 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.25845 1.00000
  Pt2 Pt 0.00000 0.50000 0.74155 1.00000
  Pt3 Pt 0.50000 0.00000 0.25845 1.00000
  Pt4 Pt 0.50000 0.00000 0.74155 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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