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NpNb2AgN4

Alexandria ALEX

Alex-ID: agm025272091 · Space group: Imma (#74)

Basic Information

Formula
NpNb2AgN4
Alex-ID
agm025272091
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
196.78
ų
Cell a
6.4929
Å
Cell b
6.4929
Å
Cell c
6.4929
Å
α angle
120.56
°
β angle
116.97
°
γ angle
92.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNb2AgN4
Np
2.00 · 12.5%
Nb
4.00 · 25.0%
Ag
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3201
eV/atom
Formation energy
-0.8072
eV/atom
Corrected total energy
-148.3981
eV
Raw total energy
-148.3981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
14.0623
Total magnetisation
4.7502
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Np7N12 Nb5N6 NbN Ag

Computed at

2024-10-14 21:55:33.399643

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: agm025272091).

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 agm025272091
data_agm025272091
_cell_length_a     6.49288
_cell_length_b     6.49288
_cell_length_c     6.49288
_cell_angle_alpha  120.55740
_cell_angle_beta   116.97290
_cell_angle_gamma  92.17947
_cell_volume       196.78033
_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 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  N1 N 0.71742 0.75264 0.96478 1.00000
  N2 N 0.28787 0.75264 0.53522 1.00000
  N3 N 0.71213 0.24736 0.46478 1.00000
  N4 N 0.28258 0.24736 0.03522 1.00000
  N5 N 0.74409 0.75335 0.50927 1.00000
  N6 N 0.74409 0.23482 0.99073 1.00000
  N7 N 0.25591 0.76518 0.00927 1.00000
  N8 N 0.25591 0.24665 0.49073 1.00000
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