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Na4Np3WN8

Alexandria ALEX

Alex-ID: agm004736076 · Space group: R-3m (#166)

Basic Information

Formula
Na4Np3WN8
Alex-ID
agm004736076
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.13
ų
Cell a
6.7246
Å
Cell b
6.8956
Å
Cell c
6.7244
Å
α angle
119.19
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Np3WN8
Na
4.00 · 25.0%
Np
3.00 · 18.8%
W
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.9085
eV/atom
Corrected total energy
-135.2068
eV
Raw total energy
-135.2068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
16.3874
Total magnetisation
-7.0224
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

NaNpN2 Np2N3 Na3WN3

Computed at

2023-02-04 23:49:11.965345

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: agm004736076).

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 agm004736076
data_agm004736076
_cell_length_a     6.72462
_cell_length_b     6.89564
_cell_length_c     6.72444
_cell_angle_alpha  119.19347
_cell_angle_beta   120.00092
_cell_angle_gamma  90.00000
_cell_volume       223.13378
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.50000 0.00000 1.00000
  N1 N 0.21957 0.68683 0.96736 1.00000
  N2 N 0.21958 0.68682 0.43916 1.00000
  N3 N 0.27002 0.31021 0.54003 1.00000
  N4 N 0.74779 0.68683 0.96736 1.00000
  N5 N 0.25221 0.31317 0.03264 1.00000
  N6 N 0.72998 0.68979 0.45997 1.00000
  N7 N 0.78042 0.31318 0.56084 1.00000
  N8 N 0.78043 0.31317 0.03264 1.00000
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