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HEAS Data Platform · Materials Science Database

NbFe2Ni

Alexandria ALEX

Alex-ID: agm002829004 · Space group: I-42d (#122)

Basic Information

Formula
NbFe2Ni
Alex-ID
agm002829004
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
111.29
ų
Cell a
3.5454
Å
Cell b
3.5454
Å
Cell c
9.2016
Å
α angle
78.89
°
β angle
78.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbFe2Ni
Ni
2.00 · 25.0%
Nb
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5493
eV/atom
Formation energy
0.3795
eV/atom
Corrected total energy
-62.5221
eV
Raw total energy
-62.5221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1236
Total magnetisation
7.8638
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

NbFe2 Fe NbNi3

Computed at

2017-01-21 00:56:56

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: agm002829004).

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 agm002829004
data_agm002829004
_cell_length_a     3.54542
_cell_length_b     3.54542
_cell_length_c     9.20155
_cell_angle_alpha  78.89231
_cell_angle_beta   78.89231
_cell_angle_gamma  90.00000
_cell_volume       111.28809
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.61297 0.12500 0.25000 1.00000
  Fe2 Fe 0.13703 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.38703 0.75000 1.00000
  Fe4 Fe 0.87500 0.86297 0.75000 1.00000
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