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Np4Sb3N2

Alexandria ALEX

Alex-ID: agm005644005 · Space group: C2/m (#12)

Basic Information

Formula
Np4Sb3N2
Alex-ID
agm005644005
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.89
ų
Cell a
3.9369
Å
Cell b
6.9242
Å
Cell c
8.3780
Å
α angle
69.62
°
β angle
76.41
°
γ angle
73.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Sb3N2
Np
4.00 · 44.4%
Sb
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.6761
eV/atom
Corrected total energy
-86.1197
eV
Raw total energy
-86.1197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
28.8709
Total magnetisation
-0.7069
μB

Additional Information

Prototype ID

A2B3C4_679_spg2

Decomposition

Np2Sb Np2SbN2 Np4Sb5

Computed at

2023-06-27 19:32:12.056061

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: agm005644005).

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 agm005644005
data_agm005644005
_cell_length_a     3.93695
_cell_length_b     6.92422
_cell_length_c     8.37802
_cell_angle_alpha  69.61921
_cell_angle_beta   76.41092
_cell_angle_gamma  73.48368
_cell_volume       202.89433
_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 0.29939 0.28102 0.12020 1.00000
  Np2 Np 0.70061 0.71898 0.87980 1.00000
  Np3 Np 0.12225 0.16733 0.58818 1.00000
  Np4 Np 0.87775 0.83267 0.41182 1.00000
  Sb1 Sb 0.40382 0.49272 0.69964 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.59618 0.50728 0.30036 1.00000
  N1 N 0.30350 0.02964 0.36336 1.00000
  N2 N 0.69650 0.97036 0.63664 1.00000
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