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Pu2WN6

Alexandria ALEX

Alex-ID: agm097514342 · Space group: Pm (#6)

Basic Information

Formula
Pu2WN6
Alex-ID
agm097514342
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
123.91
ų
Cell a
3.8321
Å
Cell b
3.9657
Å
Cell c
8.1803
Å
α angle
90.01
°
β angle
85.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2WN6
Pu
2.00 · 22.2%
W
1.00 · 11.1%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-0.8386
eV/atom
Corrected total energy
-96.8791
eV
Raw total energy
-96.8791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.1019
Total magnetisation
1.4317
μB

Additional Information

Prototype ID

AB2C6_696_spg121

Decomposition

Pu3WN6 PuWN3 N2

Computed at

2025-04-07 03:25:46

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: agm097514342).

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 agm097514342
data_agm097514342
_cell_length_a     3.83214
_cell_length_b     3.96569
_cell_length_c     8.18033
_cell_angle_alpha  90.00907
_cell_angle_beta   85.37168
_cell_angle_gamma  89.99944
_cell_volume       123.91174
_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
  Pu1 Pu 0.03818 0.33349 0.84769 1.00000
  Pu2 Pu 0.96433 0.83325 0.48093 1.00000
  W1 W 0.47772 0.33324 0.24238 1.00000
  N1 N 0.51513 0.33333 0.02228 1.00000
  N2 N 0.37733 0.33336 0.57665 1.00000
  N3 N 0.96860 0.33316 0.31802 1.00000
  N4 N 0.04410 0.83349 0.79270 1.00000
  N5 N 0.48012 0.83320 0.31091 1.00000
  N6 N 0.63449 0.33348 0.65845 1.00000
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