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FeNi2

Alexandria ALEX

Alex-ID: agm005481208 · Space group: I4_1/amd (#141)

Basic Information

Formula
FeNi2
Alex-ID
agm005481208
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
69.52
ų
Cell a
11.3598
Å
Cell b
11.3598
Å
Cell c
11.3598
Å
α angle
167.42
°
β angle
167.42
°
γ angle
17.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi2
Fe
2.00 · 33.3%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
0.0969
eV/atom
Corrected total energy
-39.4796
eV
Raw total energy
-39.4796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.0994
Total magnetisation
7.6348
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

FeNi FeNi3

Computed at

2023-03-20 20:46:09.517668

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: agm005481208).

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 agm005481208
data_agm005481208
_cell_length_a     11.35978
_cell_length_b     11.35978
_cell_length_c     11.35978
_cell_angle_alpha  167.42122
_cell_angle_beta   167.42122
_cell_angle_gamma  17.82518
_cell_volume       69.52168
_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 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.32871 0.82871 0.50000 1.00000
  Ni2 Ni 0.42129 0.42129 0.00000 1.00000
  Ni3 Ni 0.17129 0.67129 0.50000 1.00000
  Ni4 Ni 0.57871 0.57871 0.00000 1.00000
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