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NbFe

Alexandria ALEX

Alex-ID: agm004444296 · Space group: Pnma (#62)

Basic Information

Formula
NbFe
Alex-ID
agm004444296
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
231.72
ų
Cell a
9.1554
Å
Cell b
4.1831
Å
Cell c
6.0504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbFe
Nb
8.00 · 50.0%
Fe
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.0067
eV/atom
Corrected total energy
-148.3664
eV
Raw total energy
-148.3664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
7.8612
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB_2172_spg62

Decomposition

Nb6Fe7 Nb

Computed at

2022-05-30 03:42:51.080770

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: agm004444296).

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 agm004444296
data_agm004444296
_cell_length_a     9.15535
_cell_length_b     4.18309
_cell_length_c     6.05044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.71798
_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 0.10129 0.25000 0.31275 1.00000
  Nb2 Nb 0.60129 0.25000 0.18725 1.00000
  Nb3 Nb 0.89871 0.75000 0.68725 1.00000
  Nb4 Nb 0.39871 0.75000 0.81275 1.00000
  Nb5 Nb 0.13293 0.25000 0.78998 1.00000
  Nb6 Nb 0.63293 0.25000 0.71002 1.00000
  Nb7 Nb 0.86707 0.75000 0.21002 1.00000
  Nb8 Nb 0.36707 0.75000 0.28998 1.00000
  Fe1 Fe 0.87954 0.25000 0.96923 1.00000
  Fe2 Fe 0.37954 0.25000 0.53077 1.00000
  Fe3 Fe 0.12046 0.75000 0.03077 1.00000
  Fe4 Fe 0.62046 0.75000 0.46923 1.00000
  Fe5 Fe 0.33228 0.25000 0.05919 1.00000
  Fe6 Fe 0.83228 0.25000 0.44081 1.00000
  Fe7 Fe 0.66772 0.75000 0.94081 1.00000
  Fe8 Fe 0.16772 0.75000 0.55919 1.00000
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