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NaMgNp4N8

Alexandria ALEX

Alex-ID: agm004921082 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
NaMgNp4N8
Alex-ID
agm004921082
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
209.69
ų
Cell a
6.8766
Å
Cell b
6.8766
Å
Cell c
6.4793
Å
α angle
57.95
°
β angle
57.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgNp4N8
Na
1.00 · 7.1%
Mg
1.00 · 7.1%
Np
4.00 · 28.6%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-1.0562
eV/atom
Corrected total energy
-133.0834
eV
Raw total energy
-133.0834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
17.8154
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

NaNpN2 Np4N7 Mg3NpN4

Computed at

2022-07-02 13:38:39.075368

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: agm004921082).

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 agm004921082
data_agm004921082
_cell_length_a     6.87662
_cell_length_b     6.87662
_cell_length_c     6.47931
_cell_angle_alpha  57.94994
_cell_angle_beta   57.94994
_cell_angle_gamma  60.00000
_cell_volume       209.69494
_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 0.38175 0.38175 0.85474 1.00000
  Mg1 Mg 0.00040 0.00040 0.99880 1.00000
  Np1 Np 0.61150 0.61150 0.16551 1.00000
  Np2 Np 0.00159 0.49454 0.50228 1.00000
  Np3 Np 0.49454 0.00159 0.50228 1.00000
  Np4 Np 0.00159 0.00159 0.50228 1.00000
  N1 N 0.23875 0.81857 0.70393 1.00000
  N2 N 0.81857 0.23875 0.70393 1.00000
  N3 N 0.23875 0.23875 0.70393 1.00000
  N4 N 0.23013 0.23013 0.30962 1.00000
  N5 N 0.75853 0.20650 0.27644 1.00000
  N6 N 0.20650 0.75853 0.27644 1.00000
  N7 N 0.75853 0.75853 0.27644 1.00000
  N8 N 0.75888 0.75888 0.72337 1.00000
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