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HEAS Data Platform · Materials Science Database

Fe4Ni5Pd2

Alexandria ALEX

Alex-ID: agm005668522 · Space group: C2/m (#12)

Basic Information

Formula
Fe4Ni5Pd2
Alex-ID
agm005668522
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.36
ų
Cell a
4.2178
Å
Cell b
4.6268
Å
Cell c
8.2828
Å
α angle
118.92
°
β angle
104.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Ni5Pd2
Fe
4.00 · 36.4%
Ni
5.00 · 45.5%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
0.0144
eV/atom
Corrected total energy
-72.9976
eV
Raw total energy
-72.9975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
9.4679
Total magnetisation
15.1529
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

FeNi FeNi3 FePd2

Computed at

2023-06-21 13:31:20.488316

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: agm005668522).

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 agm005668522
data_agm005668522
_cell_length_a     4.21779
_cell_length_b     4.62684
_cell_length_c     8.28281
_cell_angle_alpha  118.92007
_cell_angle_beta   104.75056
_cell_angle_gamma  90.00001
_cell_volume       135.36408
_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 0.30806 0.70091 0.61612 1.00000
  Fe2 Fe 0.04124 0.80470 0.08249 1.00000
  Fe3 Fe 0.69194 0.29909 0.38388 1.00000
  Fe4 Fe 0.95876 0.19530 0.91751 1.00000
  Ni1 Ni 0.86779 0.60240 0.73558 1.00000
  Ni2 Ni 0.13221 0.39760 0.26442 1.00000
  Ni3 Ni 0.78656 0.95729 0.57312 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.21344 0.04271 0.42688 1.00000
  Pd1 Pd 0.40009 0.34698 0.80017 1.00000
  Pd2 Pd 0.59991 0.65302 0.19983 1.00000
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