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Ni2PdAu

Alexandria ALEX

Alex-ID: agm002867829 · Space group: I-42d (#122)

Basic Information

Formula
Ni2PdAu
Alex-ID
agm002867829
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
122.61
ų
Cell a
6.8167
Å
Cell b
6.8167
Å
Cell c
5.4951
Å
α angle
51.67
°
β angle
51.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2PdAu
Ni
4.00 · 50.0%
Au
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4765
eV/atom
Formation energy
0.4339
eV/atom
Corrected total energy
-36.6047
eV
Raw total energy
-36.6047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.7641
Total magnetisation
3.1101
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

PdAu Ni

Computed at

2016-12-29 18:41:07

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: agm002867829).

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 agm002867829
data_agm002867829
_cell_length_a     6.81667
_cell_length_b     6.81667
_cell_length_c     5.49512
_cell_angle_alpha  51.66580
_cell_angle_beta   51.66580
_cell_angle_gamma  90.00000
_cell_volume       122.61380
_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 0.61863 0.12500 0.25000 1.00000
  Ni2 Ni 0.13137 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.38137 0.75000 1.00000
  Ni4 Ni 0.87500 0.86863 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
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