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NpWN4

Alexandria ALEX

Alex-ID: agm003749596 · Space group: P2_1/c (#14)

Basic Information

Formula
NpWN4
Alex-ID
agm003749596
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
152.01
ų
Cell a
4.8678
Å
Cell b
5.8628
Å
Cell c
5.7370
Å
α angle
111.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpWN4
Np
2.00 · 16.7%
W
2.00 · 16.7%
N
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
-0.6565
eV/atom
Corrected total energy
-123.2855
eV
Raw total energy
-123.2855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
8.4002
Total magnetisation
1.9860
μB

Additional Information

Prototype ID

ABC4_211_spg14

Decomposition

Np4N7 W2N3 N2

Computed at

2022-04-18 18:45:22.951316

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: agm003749596).

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 agm003749596
data_agm003749596
_cell_length_a     4.86776
_cell_length_b     5.86283
_cell_length_c     5.73701
_cell_angle_alpha  111.81241
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.00562
_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 0.00000 0.50000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
  N1 N 0.29359 0.82044 0.13902 1.00000
  N2 N 0.20641 0.32044 0.13902 1.00000
  N3 N 0.68355 0.63190 0.33333 1.00000
  N4 N 0.18355 0.86810 0.66667 1.00000
  N5 N 0.81645 0.13190 0.33333 1.00000
  N6 N 0.31645 0.36810 0.66667 1.00000
  N7 N 0.79359 0.67956 0.86098 1.00000
  N8 N 0.70641 0.17956 0.86098 1.00000
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