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Np4BiN6

Alexandria ALEX

Alex-ID: agm029351773 · Space group: I4/mmm (#139)

Basic Information

Formula
Np4BiN6
Alex-ID
agm029351773
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.82
ų
Cell a
12.1570
Å
Cell b
12.1570
Å
Cell c
12.1570
Å
α angle
162.09
°
β angle
162.09
°
γ angle
25.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4BiN6
Np
4.00 · 36.4%
Bi
1.00 · 9.1%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-1.1892
eV/atom
Corrected total energy
-116.4395
eV
Raw total energy
-116.4395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4326
Total magnetisation
7.9902
μB

Additional Information

Prototype ID

AB4C6_29_spg139

Decomposition

Np2N3 Bi

Computed at

2025-02-01 02:26:16

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: agm029351773).

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 agm029351773
data_agm029351773
_cell_length_a     12.15701
_cell_length_b     12.15701
_cell_length_c     12.15701
_cell_angle_alpha  162.09258
_cell_angle_beta   162.09258
_cell_angle_gamma  25.43019
_cell_volume       169.81657
_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 0.40590 0.40590 1.00000 1.00000
  Np2 Np 0.19707 0.19707 0.00000 1.00000
  Np3 Np 0.80293 0.80293 0.00000 1.00000
  Np4 Np 0.59410 0.59410 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  N1 N 0.25000 0.75000 0.50000 1.00000
  N2 N 0.36324 0.86324 0.50000 1.00000
  N3 N 0.63676 0.13676 0.50000 1.00000
  N4 N 0.13676 0.63676 0.50000 1.00000
  N5 N 0.86324 0.36324 0.50000 1.00000
  N6 N 0.75000 0.25000 0.50000 1.00000
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