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Np3Nb4PbN8

Alexandria ALEX

Alex-ID: agm043663929 · Space group: R-3m (#166)

Basic Information

Formula
Np3Nb4PbN8
Alex-ID
agm043663929
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.08
ų
Cell a
6.7325
Å
Cell b
6.7325
Å
Cell c
6.7325
Å
α angle
57.84
°
β angle
57.84
°
γ angle
57.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Nb4PbN8
Np
3.00 · 18.8%
Nb
4.00 · 25.0%
Pb
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2550
eV/atom
Formation energy
-0.9875
eV/atom
Corrected total energy
-162.2300
eV
Raw total energy
-162.2300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5700
Total magnetisation
9.3677
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NpNbN2 NbN Np2N3 Pb

Computed at

2024-08-15 01:14:25.907113

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: agm043663929).

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 agm043663929
data_agm043663929
_cell_length_a     6.73255
_cell_length_b     6.73255
_cell_length_c     6.73255
_cell_angle_alpha  57.83811
_cell_angle_beta   57.83811
_cell_angle_gamma  57.83811
_cell_volume       205.07568
_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 0.50000 0.50000 0.00000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.26784 0.26784 0.75087 1.00000
  N2 N 0.26784 0.75087 0.26784 1.00000
  N3 N 0.24223 0.24223 0.24223 1.00000
  N4 N 0.75087 0.26784 0.26784 1.00000
  N5 N 0.24913 0.73216 0.73216 1.00000
  N6 N 0.75777 0.75777 0.75777 1.00000
  N7 N 0.73216 0.24913 0.73216 1.00000
  N8 N 0.73216 0.73216 0.24913 1.00000
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