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NpNb2AlN4

Alexandria ALEX

Alex-ID: agm011709754 · Space group: Imma (#74)

Basic Information

Formula
NpNb2AlN4
Alex-ID
agm011709754
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
179.18
ų
Cell a
6.3198
Å
Cell b
6.3198
Å
Cell c
6.3198
Å
α angle
121.09
°
β angle
118.29
°
γ angle
90.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNb2AlN4
Np
2.00 · 12.5%
Nb
4.00 · 25.0%
Al
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2341
eV/atom
Formation energy
-1.1466
eV/atom
Corrected total energy
-155.6163
eV
Raw total energy
-155.6163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
13.7119
Total magnetisation
3.5357
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NpNbN2 NbN AlN

Computed at

2024-10-14 20:47:15.726446

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: agm011709754).

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 agm011709754
data_agm011709754
_cell_length_a     6.31976
_cell_length_b     6.31976
_cell_length_c     6.31976
_cell_angle_alpha  121.08882
_cell_angle_beta   118.28618
_cell_angle_gamma  90.55909
_cell_volume       179.17982
_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 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  N1 N 0.73524 0.72565 0.49041 1.00000
  N2 N 0.73524 0.24482 0.00959 1.00000
  N3 N 0.26476 0.75518 0.99041 1.00000
  N4 N 0.26476 0.27435 0.50959 1.00000
  N5 N 0.27446 0.74638 0.52809 1.00000
  N6 N 0.71829 0.74638 0.97191 1.00000
  N7 N 0.28171 0.25362 0.02809 1.00000
  N8 N 0.72554 0.25362 0.47191 1.00000
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