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Na3Np2N4

Alexandria ALEX

Alex-ID: agm005689788 · Space group: C2/m (#12)

Basic Information

Formula
Na3Np2N4
Alex-ID
agm005689788
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.32
ų
Cell a
3.6504
Å
Cell b
6.0166
Å
Cell c
7.5368
Å
α angle
90.90
°
β angle
75.99
°
γ angle
72.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Np2N4
Na
3.00 · 33.3%
Np
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3611
eV/atom
Formation energy
-0.5549
eV/atom
Corrected total energy
-66.6422
eV
Raw total energy
-66.6422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_532_spg12

Decomposition

NaNpN2 Na

Computed at

2023-06-27 19:32:01.964055

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: agm005689788).

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 agm005689788
data_agm005689788
_cell_length_a     3.65042
_cell_length_b     6.01662
_cell_length_c     7.53678
_cell_angle_alpha  90.89640
_cell_angle_beta   75.98515
_cell_angle_gamma  72.34039
_cell_volume       152.32327
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.17964 0.45891 0.18181 1.00000
  Na3 Na 0.82036 0.54109 0.81819 1.00000
  Np1 Np 0.66477 0.05036 0.62010 1.00000
  Np2 Np 0.33523 0.94964 0.37990 1.00000
  N1 N 0.76721 0.14503 0.32055 1.00000
  N2 N 0.23279 0.85497 0.67945 1.00000
  N3 N 0.45526 0.24578 0.84370 1.00000
  N4 N 0.54474 0.75422 0.15630 1.00000
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