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NiPd3Au4

Alexandria ALEX

Alex-ID: agm006077652 · Space group: I4/mmm (#139)

Basic Information

Formula
NiPd3Au4
Alex-ID
agm006077652
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.06
ų
Cell a
4.0545
Å
Cell b
4.0544
Å
Cell c
8.4147
Å
α angle
103.94
°
β angle
103.94
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPd3Au4
Ni
1.00 · 12.5%
Au
4.00 · 50.0%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.0079
eV/atom
Corrected total energy
-34.5351
eV
Raw total energy
-34.5351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
11.3790
Total magnetisation
0.9084
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

PdAu Pd5Au7 Ni

Computed at

2023-10-20 02:07:01

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: agm006077652).

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 agm006077652
data_agm006077652
_cell_length_a     4.05450
_cell_length_b     4.05441
_cell_length_c     8.41472
_cell_angle_alpha  103.94167
_cell_angle_beta   103.94438
_cell_angle_gamma  89.92743
_cell_volume       130.05783
_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 0.00000 0.00000 1.00000
  Au1 Au 0.37837 0.37838 0.75663 1.00000
  Au2 Au 0.62163 0.62162 0.24337 1.00000
  Au3 Au 0.12162 0.12164 0.24337 1.00000
  Au4 Au 0.87838 0.87836 0.75663 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.75010 0.25010 0.50027 1.00000
  Pd3 Pd 0.24990 0.74990 0.49973 1.00000
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