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PuNp2(TaN2)3

Alexandria ALEX

Alex-ID: agm034695061 · Space group: C2/m (#12)

Basic Information

Formula
PuNp2(TaN2)3
Alex-ID
agm034695061
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.57
ų
Cell a
7.3650
Å
Cell b
7.3650
Å
Cell c
6.6196
Å
α angle
75.42
°
β angle
104.58
°
γ angle
154.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp2(TaN2)3
Pu
1.00 · 8.3%
Np
2.00 · 16.7%
Ta
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.3702
eV/atom
Corrected total energy
-139.9289
eV
Raw total energy
-139.9288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
16.8825
Total magnetisation
11.1357
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Np5TaN6 Pu3Np2Ta3N8 TaN

Computed at

2024-12-19 11:00:20

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: agm034695061).

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 agm034695061
data_agm034695061
_cell_length_a     7.36501
_cell_length_b     7.36501
_cell_length_c     6.61958
_cell_angle_alpha  75.42186
_cell_angle_beta   104.57814
_cell_angle_gamma  154.64298
_cell_volume       148.56787
_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 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.83267 0.16733 0.16486 1.00000
  Np2 Np 0.16733 0.83267 0.83514 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.83405 0.16595 0.66713 1.00000
  Ta3 Ta 0.16595 0.83405 0.33287 1.00000
  N1 N 0.32562 0.67438 0.43391 1.00000
  N2 N 0.65877 0.34123 0.10184 1.00000
  N3 N 0.67438 0.32562 0.56609 1.00000
  N4 N 0.99392 0.00608 0.76944 1.00000
  N5 N 0.00608 0.99392 0.23056 1.00000
  N6 N 0.34123 0.65877 0.89816 1.00000
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