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Fe3Ni2Pd

Alexandria ALEX

Alex-ID: agm005667763 · Space group: Cmmm (#65)

Basic Information

Formula
Fe3Ni2Pd
Alex-ID
agm005667763
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
73.10
ų
Cell a
3.6906
Å
Cell b
3.6484
Å
Cell c
5.7271
Å
α angle
108.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Ni2Pd
Fe
3.00 · 50.0%
Ni
2.00 · 33.3%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.0412
eV/atom
Corrected total energy
-42.3956
eV
Raw total energy
-42.3956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
3.6931
Total magnetisation
9.7074
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

FeNi Fe FePd2

Computed at

2023-08-17 18:05:08.450716

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: agm005667763).

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 agm005667763
data_agm005667763
_cell_length_a     3.69056
_cell_length_b     3.64843
_cell_length_c     5.72710
_cell_angle_alpha  108.57368
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       73.09762
_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
  Fe1 Fe 0.50000 0.17234 0.34468 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.82766 0.65532 1.00000
  Ni1 Ni 0.00000 0.67083 0.34166 1.00000
  Ni2 Ni 0.00000 0.32917 0.65834 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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