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FeNi5

Alexandria ALEX

Alex-ID: agm032288264 · Space group: C2/m (#12)

Basic Information

Formula
FeNi5
Alex-ID
agm032288264
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.27
ų
Cell a
4.3292
Å
Cell b
4.3292
Å
Cell c
9.9901
Å
α angle
73.23
°
β angle
106.77
°
γ angle
131.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi5
Fe
2.00 · 16.7%
Ni
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.0477
eV/atom
Corrected total energy
-75.3361
eV
Raw total energy
-75.3361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
15.9580
Total magnetisation
11.9199
μB

Additional Information

Prototype ID

AB5_1400_spg2

Decomposition

FeNi8 FeNi3

Computed at

2025-04-15 05:37:57

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: agm032288264).

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 agm032288264
data_agm032288264
_cell_length_a     4.32924
_cell_length_b     4.32924
_cell_length_c     9.99015
_cell_angle_alpha  73.23237
_cell_angle_beta   106.76763
_cell_angle_gamma  131.87930
_cell_volume       132.26836
_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 0.33193 0.66807 0.33249 1.00000
  Fe2 Fe 0.66807 0.33193 0.66751 1.00000
  Ni1 Ni 0.33385 0.66615 0.58319 1.00000
  Ni2 Ni 0.66674 0.33326 0.91702 1.00000
  Ni3 Ni 0.99918 0.00082 0.24977 1.00000
  Ni4 Ni 0.00082 0.99918 0.75023 1.00000
  Ni5 Ni 0.33326 0.66674 0.08298 1.00000
  Ni6 Ni 0.66615 0.33385 0.41681 1.00000
  Ni7 Ni 0.00000 0.00000 0.50000 1.00000
  Ni8 Ni 0.33297 0.66703 0.83346 1.00000
  Ni9 Ni 0.66703 0.33297 0.16654 1.00000
  Ni10 Ni 0.00000 0.00000 0.00000 1.00000
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