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Fe(Ni2Pd)2

Alexandria ALEX

Alex-ID: agm005840596 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe(Ni2Pd)2
Alex-ID
agm005840596
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.56
ų
Cell a
4.5811
Å
Cell b
4.5811
Å
Cell c
5.7049
Å
α angle
113.67
°
β angle
113.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Ni2Pd)2
Ni
4.00 · 57.1%
Fe
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.5515
eV/atom
Formation energy
0.4847
eV/atom
Corrected total energy
-38.5910
eV
Raw total energy
-38.5910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
11.5618
Total magnetisation
6.6357
μB

Additional Information

Prototype ID

AB2C4_942_spg121

Decomposition

FeNi8 FeNiPd4 FeNi3

Computed at

2023-09-18 19:11:47

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: agm005840596).

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 agm005840596
data_agm005840596
_cell_length_a     4.58114
_cell_length_b     4.58114
_cell_length_c     5.70490
_cell_angle_alpha  113.67069
_cell_angle_beta   113.67210
_cell_angle_gamma  90.00091
_cell_volume       98.55620
_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 0.75000 0.24999 0.50000 1.00000
  Ni2 Ni 0.25000 0.75001 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.64248 0.64247 0.28496 1.00000
  Pd2 Pd 0.35752 0.35753 0.71504 1.00000
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