Navigation

HEAS Data Platform · Materials Science Database

Fe5(NiPd2)2

Alexandria ALEX

Alex-ID: agm005677315 · Space group: P2/m (#10)

Basic Information

Formula
Fe5(NiPd2)2
Alex-ID
agm005677315
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
147.02
ų
Cell a
2.6362
Å
Cell b
6.5138
Å
Cell c
8.5734
Å
α angle
86.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(NiPd2)2
Fe
5.00 · 45.5%
Ni
2.00 · 18.2%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-74.1718
eV
Raw total energy
-74.1718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
9.8028
Total magnetisation
16.7801
μB

Additional Information

Prototype ID

A2B4C5_190_spg10

Decomposition

FeNi Fe FePd2

Computed at

2023-06-21 13:56:04.862962

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: agm005677315).

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 agm005677315
data_agm005677315
_cell_length_a     2.63621
_cell_length_b     6.51384
_cell_length_c     8.57341
_cell_angle_alpha  86.98273
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.01694
_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 0.00000 0.42194 0.28825 1.00000
  Fe2 Fe 0.00000 0.79856 0.16877 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.00000 0.20144 0.83123 1.00000
  Fe5 Fe 0.00000 0.57806 0.71175 1.00000
  Ni1 Ni 0.00000 0.94498 0.63584 1.00000
  Ni2 Ni 0.00000 0.05502 0.36416 1.00000
  Pd1 Pd 0.50000 0.29302 0.55894 1.00000
  Pd2 Pd 0.50000 0.83776 0.89571 1.00000
  Pd3 Pd 0.50000 0.70698 0.44106 1.00000
  Pd4 Pd 0.50000 0.16224 0.10429 1.00000
Get direct link