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NpNb3(FeN3)2

Alexandria ALEX

Alex-ID: agm044584993 · Space group: C2/m (#12)

Basic Information

Formula
NpNb3(FeN3)2
Alex-ID
agm044584993
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.09
ų
Cell a
6.7513
Å
Cell b
6.7513
Å
Cell c
6.8429
Å
α angle
72.98
°
β angle
72.98
°
γ angle
27.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNb3(FeN3)2
Np
1.00 · 8.3%
Nb
3.00 · 25.0%
Fe
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-0.8570
eV/atom
Corrected total energy
-118.0736
eV
Raw total energy
-118.0736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.3902
Total magnetisation
7.1173
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Np7N12 Nb5N6 Fe3N FeN

Computed at

2024-10-22 15:13:05.325558

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: agm044584993).

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 agm044584993
data_agm044584993
_cell_length_a     6.75131
_cell_length_b     6.75131
_cell_length_c     6.84291
_cell_angle_alpha  72.98458
_cell_angle_beta   72.98458
_cell_angle_gamma  27.66724
_cell_volume       138.09351
_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 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.82803 0.82803 0.81518 1.00000
  Nb3 Nb 0.17197 0.17197 0.18482 1.00000
  Fe1 Fe 0.83633 0.83633 0.43367 1.00000
  Fe2 Fe 0.16367 0.16367 0.56633 1.00000
  N1 N 0.33419 0.33419 0.02836 1.00000
  N2 N 0.68366 0.68366 0.39678 1.00000
  N3 N 0.66581 0.66581 0.97164 1.00000
  N4 N 0.00737 0.00737 0.73668 1.00000
  N5 N 0.99263 0.99263 0.26332 1.00000
  N6 N 0.31634 0.31634 0.60322 1.00000
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