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Nb2FeNi6

Alexandria ALEX

Alex-ID: agm005674700 · Space group: P-3m1 (#164)

Basic Information

Formula
Nb2FeNi6
Alex-ID
agm005674700
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
114.78
ų
Cell a
5.4726
Å
Cell b
4.9212
Å
Cell c
4.9212
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2FeNi6
Nb
2.00 · 22.2%
Fe
1.00 · 11.1%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
-0.0819
eV/atom
Corrected total energy
-64.0423
eV
Raw total energy
-64.0423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
9.0035
Total magnetisation
3.4923
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Fe NbNi3

Computed at

2023-07-07 01:48:00.643335

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: agm005674700).

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 agm005674700
data_agm005674700
_cell_length_a     5.47256
_cell_length_b     4.92119
_cell_length_c     4.92119
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00000
_cell_volume       114.77880
_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
  Nb1 Nb 0.36944 0.66667 0.33333 1.00000
  Nb2 Nb 0.63056 0.33333 0.66667 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.82486 0.82720 0.65439 1.00000
  Ni2 Ni 0.82486 0.82720 0.17280 1.00000
  Ni3 Ni 0.17514 0.65439 0.82720 1.00000
  Ni4 Ni 0.82486 0.34561 0.17280 1.00000
  Ni5 Ni 0.17514 0.17280 0.82720 1.00000
  Ni6 Ni 0.17514 0.17280 0.34561 1.00000
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