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Fe2Ni3

Alexandria ALEX

Alex-ID: agm005529985 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Ni3
Alex-ID
agm005529985
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
56.24
ų
Cell a
3.5501
Å
Cell b
4.3557
Å
Cell c
4.3603
Å
α angle
80.32
°
β angle
65.98
°
γ angle
65.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ni3
Fe
2.00 · 40.0%
Ni
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.0442
eV/atom
Corrected total energy
-34.4979
eV
Raw total energy
-34.4979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
4.4329
Total magnetisation
7.1608
μB

Additional Information

Prototype ID

A2B3_111_spg12

Decomposition

FeNi FeNi3

Computed at

2023-05-26 21:29:26.090384

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: agm005529985).

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 agm005529985
data_agm005529985
_cell_length_a     3.55005
_cell_length_b     4.35572
_cell_length_c     4.36033
_cell_angle_alpha  80.31909
_cell_angle_beta   65.97814
_cell_angle_gamma  65.95111
_cell_volume       56.23850
_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 0.40611 0.88951 0.29828 1.00000
  Fe2 Fe 0.59389 0.11049 0.70172 1.00000
  Ni1 Ni 0.80039 0.29718 0.10204 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.19961 0.70282 0.89796 1.00000
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