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PuHf3Np2N6

Alexandria ALEX

Alex-ID: agm034161552 · Space group: C2/m (#12)

Basic Information

Formula
PuHf3Np2N6
Alex-ID
agm034161552
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.31
ų
Cell a
7.4946
Å
Cell b
7.4946
Å
Cell c
6.7416
Å
α angle
75.10
°
β angle
104.90
°
γ angle
154.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHf3Np2N6
Pu
1.00 · 8.3%
Hf
3.00 · 25.0%
Np
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.7033
eV/atom
Corrected total energy
-138.2282
eV
Raw total energy
-138.2282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
17.0375
Total magnetisation
11.1587
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PuHfN2 HfNpN2

Computed at

2025-03-12 02:43:14

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: agm034161552).

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 agm034161552
data_agm034161552
_cell_length_a     7.49463
_cell_length_b     7.49463
_cell_length_c     6.74158
_cell_angle_alpha  75.09708
_cell_angle_beta   104.90292
_cell_angle_gamma  154.66461
_cell_volume       156.30857
_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 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.16588 0.83412 0.83444 1.00000
  Hf3 Hf 0.83412 0.16588 0.16556 1.00000
  Np1 Np 0.16805 0.83195 0.33608 1.00000
  Np2 Np 0.83195 0.16805 0.66392 1.00000
  N1 N 0.67338 0.32662 0.07183 1.00000
  N2 N 0.34000 0.66000 0.40047 1.00000
  N3 N 0.32662 0.67338 0.92817 1.00000
  N4 N 0.00410 0.99590 0.73349 1.00000
  N5 N 0.99590 0.00410 0.26651 1.00000
  N6 N 0.66000 0.34000 0.59953 1.00000
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