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HEAS Data Platform · Materials Science Database

Fe2Ni6Pd

Alexandria ALEX

Alex-ID: agm005656063 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Ni6Pd
Alex-ID
agm005656063
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.76
ų
Cell a
3.5988
Å
Cell b
4.4080
Å
Cell c
7.6195
Å
α angle
106.66
°
β angle
90.00
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ni6Pd
Fe
2.00 · 22.2%
Ni
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.0411
eV/atom
Corrected total energy
-57.1914
eV
Raw total energy
-57.1914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
9.7833
Total magnetisation
9.4385
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

FeNi8 FeNiPd4 FeNi3

Computed at

2023-07-07 00:59:14.201138

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: agm005656063).

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 agm005656063
data_agm005656063
_cell_length_a     3.59877
_cell_length_b     4.40798
_cell_length_c     7.61952
_cell_angle_alpha  106.65647
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09251
_cell_volume       104.76143
_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 0.67670 0.35340 0.73230 1.00000
  Fe2 Fe 0.32330 0.64660 0.26770 1.00000
  Ni1 Ni 0.33492 0.66983 0.94795 1.00000
  Ni2 Ni 0.66508 0.33017 0.05205 1.00000
  Ni3 Ni 0.99842 0.99684 0.16015 1.00000
  Ni4 Ni 0.66477 0.32955 0.38021 1.00000
  Ni5 Ni 0.00158 0.00316 0.83985 1.00000
  Ni6 Ni 0.33523 0.67045 0.61979 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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