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Fe2NiPd

Alexandria ALEX

Alex-ID: agm002829007 · Space group: I-42d (#122)

Basic Information

Formula
Fe2NiPd
Alex-ID
agm002829007
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
111.32
ų
Cell a
6.6332
Å
Cell b
6.6332
Å
Cell c
5.3292
Å
α angle
51.51
°
β angle
51.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2NiPd
Ni
2.00 · 25.0%
Fe
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4587
eV/atom
Formation energy
0.3881
eV/atom
Corrected total energy
-52.6991
eV
Raw total energy
-52.6991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1055
Total magnetisation
13.5574
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

FeNi Fe FePd2

Computed at

2017-01-21 00:06:48

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: agm002829007).

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 agm002829007
data_agm002829007
_cell_length_a     6.63324
_cell_length_b     6.63324
_cell_length_c     5.32922
_cell_angle_alpha  51.51232
_cell_angle_beta   51.51232
_cell_angle_gamma  90.00000
_cell_volume       111.31748
_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 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.60300 0.12500 0.25000 1.00000
  Fe2 Fe 0.14700 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.39700 0.75000 1.00000
  Fe4 Fe 0.87500 0.85300 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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