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Np3(BiN)2

Alexandria ALEX

Alex-ID: agm017496942 · Space group: C2/m (#12)

Basic Information

Formula
Np3(BiN)2
Alex-ID
agm017496942
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.49
ų
Cell a
6.4851
Å
Cell b
6.4851
Å
Cell c
7.9483
Å
α angle
59.58
°
β angle
120.42
°
γ angle
146.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(BiN)2
Np
3.00 · 42.9%
Bi
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.7445
eV/atom
Corrected total energy
-67.7004
eV
Raw total energy
-67.7004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
19.7804
Total magnetisation
9.8973
μB

Additional Information

Prototype ID

A2B2C3_34_spg12

Decomposition

Np2BiN2 Np2Bi Bi

Computed at

2025-04-18 19:34:19

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: agm017496942).

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 agm017496942
data_agm017496942
_cell_length_a     6.48508
_cell_length_b     6.48508
_cell_length_c     7.94834
_cell_angle_alpha  59.57863
_cell_angle_beta   120.42137
_cell_angle_gamma  146.02092
_cell_volume       158.48923
_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 0.19411 0.80589 0.78137 1.00000
  Np2 Np 0.80589 0.19411 0.21863 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.58197 0.41803 0.37083 1.00000
  Bi2 Bi 0.41803 0.58197 0.62917 1.00000
  N1 N 0.19802 0.80198 0.06921 1.00000
  N2 N 0.80198 0.19802 0.93079 1.00000
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