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NpWN3

Alexandria ALEX

Alex-ID: agm002223652 · Space group: C2/m (#12)

Basic Information

Formula
NpWN3
Alex-ID
agm002223652
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.68
ų
Cell a
3.4122
Å
Cell b
5.5504
Å
Cell c
7.7974
Å
α angle
106.74
°
β angle
102.63
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpWN3
Np
2.00 · 20.0%
W
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3371
eV/atom
Formation energy
-0.6894
eV/atom
Corrected total energy
-106.3965
eV
Raw total energy
-106.3965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
12.7489
Total magnetisation
6.1596
μB

Additional Information

Prototype ID

ABC3_934_spg12

Decomposition

Np7N12 WN W2N3

Computed at

2023-03-26 10:42:35.456426

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: agm002223652).

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 agm002223652
data_agm002223652
_cell_length_a     3.41219
_cell_length_b     5.55039
_cell_length_c     7.79735
_cell_angle_alpha  106.73773
_cell_angle_beta   102.62532
_cell_angle_gamma  90.01068
_cell_volume       137.68244
_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 0.57555 0.29613 0.15046 1.00000
  Np2 Np 0.42445 0.70387 0.84954 1.00000
  W1 W 0.17410 0.91948 0.34791 1.00000
  W2 W 0.82590 0.08052 0.65209 1.00000
  N1 N 0.12058 0.56140 0.24041 1.00000
  N2 N 0.87942 0.43860 0.75959 1.00000
  N3 N 0.97343 0.08574 0.94583 1.00000
  N4 N 0.30632 0.87250 0.61302 1.00000
  N5 N 0.02657 0.91426 0.05417 1.00000
  N6 N 0.69368 0.12750 0.38698 1.00000
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