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Np(NbN2)3

Alexandria ALEX

Alex-ID: agm059746463 · Space group: R3 (#146)

Basic Information

Formula
Np(NbN2)3
Alex-ID
agm059746463
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
125.46
ų
Cell a
5.7926
Å
Cell b
5.7926
Å
Cell c
5.7926
Å
α angle
56.23
°
β angle
56.23
°
γ angle
56.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(NbN2)3
Np
1.00 · 10.0%
Nb
3.00 · 30.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-1.0265
eV/atom
Corrected total energy
-101.1295
eV
Raw total energy
-101.1295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.8724
Total magnetisation
3.0521
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

Nb5N6 Np4N7 N2

Computed at

2024-08-14 20:47:08.975066

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: agm059746463).

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 agm059746463
data_agm059746463
_cell_length_a     5.79258
_cell_length_b     5.79258
_cell_length_c     5.79258
_cell_angle_alpha  56.23443
_cell_angle_beta   56.23443
_cell_angle_gamma  56.23443
_cell_volume       125.45938
_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 0.19313 0.19313 0.19313 1.00000
  Nb1 Nb 0.69134 0.69134 0.69134 1.00000
  Nb2 Nb 0.47955 0.47955 0.47955 1.00000
  Nb3 Nb 0.97762 0.97762 0.97762 1.00000
  N1 N 0.39112 0.77203 0.08500 1.00000
  N2 N 0.77203 0.08500 0.39112 1.00000
  N3 N 0.08500 0.39112 0.77203 1.00000
  N4 N 0.62154 0.27219 0.85493 1.00000
  N5 N 0.27219 0.85493 0.62154 1.00000
  N6 N 0.85493 0.62154 0.27219 1.00000
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