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Fe5Ni3

Alexandria ALEX

Alex-ID: agm010189189 · Space group: I4mm (#107)

Basic Information

Formula
Fe5Ni3
Alex-ID
agm010189189
Elements
2
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
91.79
ų
Cell a
7.8574
Å
Cell b
7.8574
Å
Cell c
7.8574
Å
α angle
154.20
°
β angle
154.20
°
γ angle
36.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Ni3
Fe
5.00 · 62.5%
Ni
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.0071
eV/atom
Corrected total energy
-59.7219
eV
Raw total energy
-59.7219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9137
Total magnetisation
14.8405
μB

Additional Information

Prototype ID

A3B5_1553_spg2

Decomposition

FeNi Fe

Computed at

2024-04-21 19:25:54.606193

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: agm010189189).

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 agm010189189
data_agm010189189
_cell_length_a     7.85742
_cell_length_b     7.85742
_cell_length_c     7.85742
_cell_angle_alpha  154.19606
_cell_angle_beta   154.19606
_cell_angle_gamma  36.81470
_cell_volume       91.79200
_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 0.25083 0.75083 0.50000 1.00000
  Fe2 Fe 0.12109 0.12109 0.00000 1.00000
  Fe3 Fe 0.88119 0.88119 0.00000 1.00000
  Fe4 Fe 0.75083 0.25083 0.50000 1.00000
  Fe5 Fe 0.62088 0.62088 0.00000 1.00000
  Ni1 Ni 0.49863 0.99863 0.50000 1.00000
  Ni2 Ni 0.37791 0.37791 0.00000 1.00000
  Ni3 Ni 0.99863 0.49863 0.50000 1.00000
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