Navigation

HEAS Data Platform · Materials Science Database

Fe3Ni3Pd2

Alexandria ALEX

Alex-ID: agm009351301 · Space group: Pmmn (#59)

Basic Information

Formula
Fe3Ni3Pd2
Alex-ID
agm009351301
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
200.34
ų
Cell a
4.2053
Å
Cell b
4.5870
Å
Cell c
10.3858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Ni3Pd2
Fe
6.00 · 37.5%
Ni
6.00 · 37.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.0307
eV/atom
Corrected total energy
-106.7424
eV
Raw total energy
-106.7424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4515
Total magnetisation
22.2102
μB

Additional Information

Prototype ID

A2B3C3_1734_spg59

Decomposition

FeNi FeNi3 FePd2

Computed at

2024-05-03 20:02:04.936278

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: agm009351301).

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 agm009351301
data_agm009351301
_cell_length_a     4.20527
_cell_length_b     4.58699
_cell_length_c     10.38584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.33826
_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 0.33862 0.25288 1.00000
  Fe2 Fe 0.00000 0.66138 0.75288 1.00000
  Fe3 Fe 0.50000 0.33862 0.74712 1.00000
  Fe4 Fe 0.00000 0.66138 0.24712 1.00000
  Fe5 Fe 0.00000 0.65840 0.50000 1.00000
  Fe6 Fe 0.50000 0.34160 0.00000 1.00000
  Ni1 Ni 0.00000 0.18681 0.38208 1.00000
  Ni2 Ni 0.50000 0.81319 0.88208 1.00000
  Ni3 Ni 0.00000 0.18681 0.61792 1.00000
  Ni4 Ni 0.50000 0.81319 0.11792 1.00000
  Ni5 Ni 0.50000 0.34191 0.50000 1.00000
  Ni6 Ni 0.00000 0.65809 0.00000 1.00000
  Pd1 Pd 0.00000 0.15403 0.86989 1.00000
  Pd2 Pd 0.50000 0.84597 0.36989 1.00000
  Pd3 Pd 0.00000 0.15403 0.13011 1.00000
  Pd4 Pd 0.50000 0.84597 0.63011 1.00000
Get direct link