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Np2Nb3SiN6

Alexandria ALEX

Alex-ID: agm034176910 · Space group: C2/m (#12)

Basic Information

Formula
Np2Nb3SiN6
Alex-ID
agm034176910
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.29
ų
Cell a
7.7816
Å
Cell b
7.7816
Å
Cell c
6.4030
Å
α angle
69.88
°
β angle
69.88
°
γ angle
23.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Nb3SiN6
Np
2.00 · 16.7%
Nb
3.00 · 25.0%
Si
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3031
eV/atom
Formation energy
-0.9983
eV/atom
Corrected total energy
-121.2088
eV
Raw total energy
-121.2088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
10.7046
Total magnetisation
4.5785
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nb5Si3N NpNbN2 NbN Si3N4

Computed at

2024-10-22 15:47:17.381469

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: agm034176910).

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 agm034176910
data_agm034176910
_cell_length_a     7.78164
_cell_length_b     7.78164
_cell_length_c     6.40296
_cell_angle_alpha  69.87824
_cell_angle_beta   69.87824
_cell_angle_gamma  23.24771
_cell_volume       143.28806
_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 0.85286 0.85286 0.28833 1.00000
  Np2 Np 0.14714 0.14714 0.71167 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.83473 0.83473 0.80551 1.00000
  Nb3 Nb 0.16527 0.16527 0.19449 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  N1 N 0.31436 0.31436 0.06063 1.00000
  N2 N 0.66338 0.66338 0.43451 1.00000
  N3 N 0.68564 0.68564 0.93937 1.00000
  N4 N 0.98111 0.98111 0.78314 1.00000
  N5 N 0.01889 0.01889 0.21686 1.00000
  N6 N 0.33662 0.33662 0.56549 1.00000
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