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NdPu(WN3)2

Alexandria ALEX

Alex-ID: agm014244769 · Space group: C2/c (#15)

Basic Information

Formula
NdPu(WN3)2
Alex-ID
agm014244769
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
312.04
ų
Cell a
7.2913
Å
Cell b
7.2913
Å
Cell c
6.2531
Å
α angle
75.85
°
β angle
75.85
°
γ angle
83.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPu(WN3)2
Nd
2.00 · 10.0%
Pu
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1034
eV/atom
Corrected total energy
-207.5187
eV
Raw total energy
-207.5186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
13.0689
Total magnetisation
10.0041
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

NdPu(WN3)2

Computed at

2024-09-14 05:14:31.112816

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: agm014244769).

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 agm014244769
data_agm014244769
_cell_length_a     7.29126
_cell_length_b     7.29126
_cell_length_c     6.25314
_cell_angle_alpha  75.84702
_cell_angle_beta   75.84702
_cell_angle_gamma  83.46218
_cell_volume       312.04018
_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
  Nd1 Nd 0.30691 0.69309 0.75000 1.00000
  Nd2 Nd 0.69309 0.30691 0.25000 1.00000
  Pu1 Pu 0.91120 0.08880 0.75000 1.00000
  Pu2 Pu 0.08880 0.91120 0.25000 1.00000
  W1 W 0.80030 0.61872 0.74566 1.00000
  W2 W 0.38128 0.19970 0.75434 1.00000
  W3 W 0.19970 0.38128 0.25434 1.00000
  W4 W 0.61872 0.80030 0.24566 1.00000
  N1 N 0.99769 0.78579 0.64351 1.00000
  N2 N 0.21421 0.00231 0.85649 1.00000
  N3 N 0.00231 0.21421 0.35649 1.00000
  N4 N 0.78579 0.99769 0.14351 1.00000
  N5 N 0.89214 0.37823 0.84151 1.00000
  N6 N 0.62177 0.10786 0.65849 1.00000
  N7 N 0.10786 0.62177 0.15849 1.00000
  N8 N 0.37823 0.89214 0.34151 1.00000
  N9 N 0.65756 0.62887 0.51792 1.00000
  N10 N 0.37113 0.34244 0.98208 1.00000
  N11 N 0.34244 0.37113 0.48208 1.00000
  N12 N 0.62887 0.65756 0.01792 1.00000
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