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Fe2Ni3

Alexandria ALEX

Alex-ID: agm005408317 · Space group: P-3m1 (#164)

Basic Information

Formula
Fe2Ni3
Alex-ID
agm005408317
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
63.69
ų
Cell a
3.8861
Å
Cell b
3.8861
Å
Cell c
4.8698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.3568
eV/atom
Formation energy
0.2845
eV/atom
Corrected total energy
-32.8544
eV
Raw total energy
-32.8544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1837
Total magnetisation
7.7778
μB

Additional Information

Prototype ID

A2B3_1_spg164

Decomposition

FeNi FeNi3

Computed at

2023-03-17 15:06:22.361164

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: agm005408317).

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 agm005408317
data_agm005408317
_cell_length_a     3.88609
_cell_length_b     3.88609
_cell_length_c     4.86976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       63.68872
_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 0.66667 0.33333 0.16627 1.00000
  Fe2 Fe 0.33333 0.66667 0.83373 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.66667 0.33333 0.64989 1.00000
  Ni3 Ni 0.33333 0.66667 0.35011 1.00000
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