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Np(NbN)5

Alexandria ALEX

Alex-ID: agm023175656 · Space group: C2/m (#12)

Basic Information

Formula
Np(NbN)5
Alex-ID
agm023175656
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.07
ų
Cell a
5.5025
Å
Cell b
5.5025
Å
Cell c
6.2849
Å
α angle
73.32
°
β angle
73.32
°
γ angle
48.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(NbN)5
Np
1.00 · 9.1%
Nb
5.00 · 45.5%
N
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.1800
eV/atom
Corrected total energy
-116.0324
eV
Raw total energy
-116.0324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
8.0409
Total magnetisation
1.1163
μB

Additional Information

Prototype ID

AB5C5_17_spg5

Decomposition

NpNbN2 Nb2N NbN

Computed at

2024-08-14 16:30:14.630444

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: agm023175656).

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 agm023175656
data_agm023175656
_cell_length_a     5.50252
_cell_length_b     5.50252
_cell_length_c     6.28491
_cell_angle_alpha  73.32021
_cell_angle_beta   73.32021
_cell_angle_gamma  48.40032
_cell_volume       135.07216
_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
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.67439 0.67439 0.16350 1.00000
  Nb2 Nb 0.66113 0.66113 0.67613 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.33887 0.33887 0.32387 1.00000
  Nb5 Nb 0.32561 0.32561 0.83650 1.00000
  N1 N 0.83159 0.83159 0.33668 1.00000
  N2 N 0.83174 0.83174 0.83601 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
  N4 N 0.16826 0.16826 0.16399 1.00000
  N5 N 0.16841 0.16841 0.66332 1.00000
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