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PuNF5

Alexandria ALEX

Alex-ID: agm005758705 · Space group: Cmcm (#63)

Basic Information

Formula
PuNF5
Alex-ID
agm005758705
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
206.81
ų
Cell a
8.4158
Å
Cell b
8.4158
Å
Cell c
3.3214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNF5
Pu
2.00 · 14.3%
N
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.8507
eV/atom
Formation energy
-2.1520
eV/atom
Corrected total energy
-88.9023
eV
Raw total energy
-88.9023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
16.0685
Total magnetisation
6.2109
μB

Additional Information

Prototype ID

ABC5_1133_spg63

Decomposition

PuF5 N2

Computed at

2023-07-19 21:40:06.971006

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: agm005758705).

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 agm005758705
data_agm005758705
_cell_length_a     8.41580
_cell_length_b     8.41580
_cell_length_c     3.32140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.46123
_cell_volume       206.80948
_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 0.64447 0.35553 0.75000 1.00000
  Pu2 Pu 0.35553 0.64447 0.25000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  F1 F 0.44836 0.09349 0.75000 1.00000
  F2 F 0.56141 0.70327 0.75000 1.00000
  F3 F 0.09349 0.44836 0.25000 1.00000
  F4 F 0.78492 0.21508 0.75000 1.00000
  F5 F 0.29673 0.43859 0.75000 1.00000
  F6 F 0.70327 0.56141 0.25000 1.00000
  F7 F 0.21508 0.78492 0.25000 1.00000
  F8 F 0.90651 0.55164 0.75000 1.00000
  F9 F 0.43859 0.29673 0.25000 1.00000
  F10 F 0.55164 0.90651 0.25000 1.00000
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