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NpNb3N4

Alexandria ALEX

Alex-ID: agm017349914 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NpNb3N4
Alex-ID
agm017349914
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
187.08
ų
Cell a
3.1761
Å
Cell b
3.1761
Å
Cell c
21.4138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNb3N4
Np
2.00 · 12.5%
Nb
6.00 · 37.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-1.1817
eV/atom
Corrected total energy
-168.8274
eV
Raw total energy
-168.8274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2465
Total magnetisation
5.3075
μB

Additional Information

Prototype ID

AB3C4_75_spg194

Decomposition

NpNbN2 NbN

Computed at

2024-08-14 14:31:02.887884

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: agm017349914).

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 agm017349914
data_agm017349914
_cell_length_a     3.17611
_cell_length_b     3.17611
_cell_length_c     21.41382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.07555
_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 0.66667 0.33333 0.75000 1.00000
  Np2 Np 0.33333 0.66667 0.25000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.33333 0.66667 0.87922 1.00000
  Nb4 Nb 0.66667 0.33333 0.12078 1.00000
  Nb5 Nb 0.66667 0.33333 0.37922 1.00000
  Nb6 Nb 0.33333 0.66667 0.62078 1.00000
  N1 N 0.66667 0.33333 0.94019 1.00000
  N2 N 0.33333 0.66667 0.05981 1.00000
  N3 N 0.33333 0.66667 0.44019 1.00000
  N4 N 0.66667 0.33333 0.55981 1.00000
  N5 N 0.00000 0.00000 0.82226 1.00000
  N6 N 0.00000 0.00000 0.17774 1.00000
  N7 N 0.00000 0.00000 0.32226 1.00000
  N8 N 0.00000 0.00000 0.67774 1.00000
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