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Ni2AgPd

Alexandria ALEX

Alex-ID: agm002867828 · Space group: I-42d (#122)

Basic Information

Formula
Ni2AgPd
Alex-ID
agm002867828
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
122.32
ų
Cell a
6.8265
Å
Cell b
6.8265
Å
Cell c
5.4946
Å
α angle
51.60
°
β angle
51.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2AgPd
Ni
4.00 · 50.0%
Pd
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5795
eV/atom
Formation energy
0.5491
eV/atom
Corrected total energy
-34.8307
eV
Raw total energy
-34.8307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.0499
Total magnetisation
-2.8444
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

AgPd Ni

Computed at

2016-12-29 18:46:26

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: agm002867828).

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 agm002867828
data_agm002867828
_cell_length_a     6.82648
_cell_length_b     6.82648
_cell_length_c     5.49456
_cell_angle_alpha  51.59592
_cell_angle_beta   51.59592
_cell_angle_gamma  90.00000
_cell_volume       122.31973
_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 0.61407 0.12500 0.25000 1.00000
  Ni2 Ni 0.13593 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.38593 0.75000 1.00000
  Ni4 Ni 0.87500 0.86407 0.75000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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