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Nb5N6

Alexandria ALEX

Alex-ID: agm026755350 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Nb5N6
Alex-ID
agm026755350
Elements
2
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
245.19
ų
Cell a
5.4128
Å
Cell b
5.4128
Å
Cell c
15.6176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5N6
Nb
10.00 · 45.5%
N
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
-1.0868
eV/atom
Corrected total energy
-220.0365
eV
Raw total energy
-220.0365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
6.3215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_643_spg63

Decomposition

Nb5N6

Computed at

2024-10-15 03:48:15.575849

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: agm026755350).

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 agm026755350
data_agm026755350
_cell_length_a     5.41285
_cell_length_b     5.41285
_cell_length_c     15.61756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.59878
_cell_volume       245.19040
_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 0.37228 0.62772 0.75000 1.00000
  Nb2 Nb 0.62772 0.37228 0.25000 1.00000
  Nb3 Nb 0.14410 0.85590 0.03779 1.00000
  Nb4 Nb 0.60360 0.39640 0.64264 1.00000
  Nb5 Nb 0.85590 0.14410 0.96221 1.00000
  Nb6 Nb 0.39640 0.60360 0.35736 1.00000
  Nb7 Nb 0.14410 0.85590 0.46221 1.00000
  Nb8 Nb 0.85590 0.14410 0.53779 1.00000
  Nb9 Nb 0.39640 0.60360 0.14264 1.00000
  Nb10 Nb 0.60360 0.39640 0.85736 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.95542 0.04458 0.83521 1.00000
  N4 N 0.04458 0.95542 0.16479 1.00000
  N5 N 0.04458 0.95542 0.33521 1.00000
  N6 N 0.95542 0.04458 0.66479 1.00000
  N7 N 0.23323 0.76677 0.90536 1.00000
  N8 N 0.76677 0.23323 0.09464 1.00000
  N9 N 0.76677 0.23323 0.40536 1.00000
  N10 N 0.23323 0.76677 0.59464 1.00000
  N11 N 0.71893 0.28107 0.75000 1.00000
  N12 N 0.28107 0.71893 0.25000 1.00000
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