Navigation

HEAS Data Platform · Materials Science Database

Nb5FeN6

Alexandria ALEX

Alex-ID: agm033352694 · Space group: C2/m (#12)

Basic Information

Formula
Nb5FeN6
Alex-ID
agm033352694
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.77
ų
Cell a
6.9874
Å
Cell b
6.9874
Å
Cell c
6.2780
Å
α angle
78.60
°
β angle
78.60
°
γ angle
25.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5FeN6
Nb
5.00 · 41.7%
Fe
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
-0.9108
eV/atom
Corrected total energy
-117.4560
eV
Raw total energy
-117.4560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
5.8929
Total magnetisation
2.8377
μB

Additional Information

Prototype ID

AB5C6_90_spg12

Decomposition

Nb5N6 Fe

Computed at

2024-08-14 19:44:51.441004

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: agm033352694).

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 agm033352694
data_agm033352694
_cell_length_a     6.98743
_cell_length_b     6.98743
_cell_length_c     6.27797
_cell_angle_alpha  78.60059
_cell_angle_beta   78.60059
_cell_angle_gamma  25.61723
_cell_volume       129.77370
_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 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.85169 0.85169 0.34857 1.00000
  Nb3 Nb 0.14831 0.14831 0.65143 1.00000
  Nb4 Nb 0.83146 0.83146 0.85470 1.00000
  Nb5 Nb 0.16854 0.16854 0.14530 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  N1 N 0.32501 0.32501 0.59800 1.00000
  N2 N 0.66581 0.66581 0.89032 1.00000
  N3 N 0.67499 0.67499 0.40200 1.00000
  N4 N 0.00864 0.00864 0.25781 1.00000
  N5 N 0.99136 0.99136 0.74219 1.00000
  N6 N 0.33419 0.33419 0.10968 1.00000
Get direct link