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Li2NpN3

Alexandria ALEX

Alex-ID: agm005758938 · Space group: Immm (#71)

Basic Information

Formula
Li2NpN3
Alex-ID
agm005758938
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
135.74
ų
Cell a
3.3515
Å
Cell b
4.2549
Å
Cell c
9.5185
Å
α angle
90.00
°
β angle
90.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NpN3
Li
4.00 · 33.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.9735
eV/atom
Corrected total energy
-92.9339
eV
Raw total energy
-92.9339
eV

Electronic Structure

Indirect band gap
0.5171
eV
Direct band gap
0.5171
eV
DOS at Fermi level
-0.2939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Li3NpN3 Np4N7 LiN3

Computed at

2023-08-22 07:36:14.970213

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: agm005758938).

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 agm005758938
data_agm005758938
_cell_length_a     3.35150
_cell_length_b     4.25491
_cell_length_c     9.51851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.04497
_cell_angle_gamma  90.00000
_cell_volume       135.73693
_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
  Li1 Li 0.49986 0.75027 0.84003 1.00000
  Li2 Li 0.00014 0.24973 0.65997 1.00000
  Li3 Li 0.50014 0.75027 0.15997 1.00000
  Li4 Li 0.99986 0.24973 0.34003 1.00000
  Np1 Np 0.50000 0.74970 0.50000 1.00000
  Np2 Np 0.00000 0.25030 0.00000 1.00000
  N1 N 0.50000 0.24967 0.50000 1.00000
  N2 N 0.00000 0.75033 0.00000 1.00000
  N3 N 0.00006 0.74972 0.36524 1.00000
  N4 N 0.49994 0.25028 0.13476 1.00000
  N5 N 0.99994 0.74972 0.63476 1.00000
  N6 N 0.50006 0.25028 0.86524 1.00000
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