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Nb8N5

Alexandria ALEX

Alex-ID: agm005228115 · Space group: Cmmm (#65)

Basic Information

Formula
Nb8N5
Alex-ID
agm005228115
Elements
2
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.77
ų
Cell a
5.3735
Å
Cell b
5.3735
Å
Cell c
6.2311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8N5
Nb
8.00 · 61.5%
N
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.9970
eV/atom
Corrected total energy
-133.2817
eV
Raw total energy
-133.2816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B8_25_spg65

Decomposition

Nb2N NbN

Computed at

2023-05-06 13:40:26.552274

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: agm005228115).

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 agm005228115
data_agm005228115
_cell_length_a     5.37347
_cell_length_b     5.37347
_cell_length_c     6.23114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.28108
_cell_volume       168.76502
_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 0.24488 0.24488 0.75021 1.00000
  Nb2 Nb 0.75512 0.75512 0.24979 1.00000
  Nb3 Nb 0.75512 0.75512 0.75021 1.00000
  Nb4 Nb 0.24488 0.24488 0.24979 1.00000
  Nb5 Nb 0.74780 0.25220 0.50000 1.00000
  Nb6 Nb 0.24989 0.75011 0.00000 1.00000
  Nb7 Nb 0.75011 0.24989 0.00000 1.00000
  Nb8 Nb 0.25220 0.74780 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.74825 1.00000
  N3 N 0.00000 0.50000 0.25175 1.00000
  N4 N 0.00000 0.50000 0.74825 1.00000
  N5 N 0.50000 0.00000 0.25175 1.00000
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