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PuNp(TaN2)2

Alexandria ALEX

Alex-ID: agm011699459 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PuNp(TaN2)2
Alex-ID
agm011699459
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
197.80
ų
Cell a
6.5402
Å
Cell b
6.5402
Å
Cell c
6.5402
Å
α angle
119.96
°
β angle
120.04
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp(TaN2)2
Pu
2.00 · 12.5%
Np
2.00 · 12.5%
Ta
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-1.3755
eV/atom
Corrected total energy
-187.5836
eV
Raw total energy
-187.5836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
23.9207
Total magnetisation
14.8094
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Np5TaN6 Pu3Np2Ta3N8 TaN

Computed at

2024-12-11 03:43:41

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: agm011699459).

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 agm011699459
data_agm011699459
_cell_length_a     6.54016
_cell_length_b     6.54016
_cell_length_c     6.54016
_cell_angle_alpha  119.96385
_cell_angle_beta   120.04387
_cell_angle_gamma  89.99333
_cell_volume       197.79905
_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 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Ta3 Ta 0.00000 0.50000 0.00000 1.00000
  Ta4 Ta 0.00000 0.00000 0.50000 1.00000
  N1 N 0.23949 0.25852 0.51903 1.00000
  N2 N 0.23949 0.72046 0.98097 1.00000
  N3 N 0.76051 0.27954 0.01903 1.00000
  N4 N 0.76051 0.74148 0.48097 1.00000
  N5 N 0.23843 0.25893 0.97950 1.00000
  N6 N 0.77943 0.25893 0.52050 1.00000
  N7 N 0.22057 0.74107 0.47950 1.00000
  N8 N 0.76157 0.74107 0.02050 1.00000
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