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Nb(FeNi4)2

Alexandria ALEX

Alex-ID: agm005969906 · Space group: C2/m (#12)

Basic Information

Formula
Nb(FeNi4)2
Alex-ID
agm005969906
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.14
ų
Cell a
3.5893
Å
Cell b
5.7083
Å
Cell c
6.7410
Å
α angle
105.15
°
β angle
105.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(FeNi4)2
Ni
8.00 · 72.7%
Nb
1.00 · 9.1%
Fe
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.1062
eV/atom
Corrected total energy
-74.4345
eV
Raw total energy
-74.4345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.5337
Total magnetisation
7.8801
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

FeNi FeNi3 NbNi3

Computed at

2023-10-13 20:11:25.949459

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: agm005969906).

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 agm005969906
data_agm005969906
_cell_length_a     3.58933
_cell_length_b     5.70835
_cell_length_c     6.74099
_cell_angle_alpha  105.15162
_cell_angle_beta   105.44017
_cell_angle_gamma  89.99999
_cell_volume       128.14455
_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
  Ni1 Ni 0.59489 0.45865 0.18978 1.00000
  Ni2 Ni 0.31523 0.08794 0.63046 1.00000
  Ni3 Ni 0.14080 0.19021 0.28161 1.00000
  Ni4 Ni 0.04652 0.72114 0.09304 1.00000
  Ni5 Ni 0.85920 0.80979 0.71839 1.00000
  Ni6 Ni 0.68477 0.91206 0.36954 1.00000
  Ni7 Ni 0.40511 0.54135 0.81022 1.00000
  Ni8 Ni 0.95348 0.27886 0.90696 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.22498 0.64255 0.44997 1.00000
  Fe2 Fe 0.77502 0.35745 0.55003 1.00000
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