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FeNi

Alexandria ALEX

Alex-ID: agm003199044 · Space group: Cm (#8)

Basic Information

Formula
FeNi
Alex-ID
agm003199044
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
67.89
ų
Cell a
2.5020
Å
Cell b
4.8788
Å
Cell c
5.9714
Å
α angle
75.02
°
β angle
90.00
°
γ angle
104.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi
Fe
3.00 · 50.0%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.0104
eV/atom
Corrected total energy
-42.8024
eV
Raw total energy
-42.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.9415
Total magnetisation
9.5587
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

FeNi

Computed at

2021-12-03 01:05:54.275047

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: agm003199044).

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 agm003199044
data_agm003199044
_cell_length_a     2.50202
_cell_length_b     4.87884
_cell_length_c     5.97139
_cell_angle_alpha  75.01875
_cell_angle_beta   90.00000
_cell_angle_gamma  104.85748
_cell_volume       67.88897
_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 0.00653 0.01306 0.00233 1.00000
  Fe2 Fe 0.32919 0.65838 0.33028 1.00000
  Fe3 Fe 0.38819 0.77638 0.72376 1.00000
  Ni1 Ni 0.66605 0.33209 0.66465 1.00000
  Ni2 Ni 0.05285 0.10570 0.39085 1.00000
  Ni3 Ni 0.72386 0.44773 0.05480 1.00000
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