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PuNpF7

Alexandria ALEX

Alex-ID: agm024153371 · Space group: P2_1 (#4)

Basic Information

Formula
PuNpF7
Alex-ID
agm024153371
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
289.08
ų
Cell a
5.9927
Å
Cell b
5.9972
Å
Cell c
8.2236
Å
α angle
90.00
°
β angle
102.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNpF7
Pu
2.00 · 11.1%
Np
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-3.8891
eV/atom
Corrected total energy
-144.4374
eV
Raw total energy
-144.4374
eV

Electronic Structure

Indirect band gap
0.0049
eV
Direct band gap
0.0165
eV
DOS at Fermi level
21.1812
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC7_3_spg1

Decomposition

Pu2F7 Np4F15 PuF3

Computed at

2024-12-31 04:18:10

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: agm024153371).

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 agm024153371
data_agm024153371
_cell_length_a     5.99275
_cell_length_b     5.99718
_cell_length_c     8.22362
_cell_angle_alpha  90.00000
_cell_angle_beta   102.01748
_cell_angle_gamma  90.00000
_cell_volume       289.07607
_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 0.35468 0.16741 0.77874 1.00000
  Pu2 Pu 0.64532 0.66741 0.22126 1.00000
  Np1 Np 0.14572 0.21360 0.21854 1.00000
  Np2 Np 0.85428 0.71360 0.78146 1.00000
  F1 F 0.08022 0.02640 0.96080 1.00000
  F2 F 0.91978 0.52640 0.03920 1.00000
  F3 F 0.32657 0.53475 0.30221 1.00000
  F4 F 0.67343 0.03475 0.69779 1.00000
  F5 F 0.44561 0.98430 0.24885 1.00000
  F6 F 0.55439 0.48430 0.75115 1.00000
  F7 F 0.95129 0.90358 0.25070 1.00000
  F8 F 0.04871 0.40358 0.74930 1.00000
  F9 F 0.24925 0.18484 0.49553 1.00000
  F10 F 0.75075 0.68484 0.50447 1.00000
  F11 F 0.41053 0.35351 0.04085 1.00000
  F12 F 0.58947 0.85351 0.95915 1.00000
  F13 F 0.83412 0.34176 0.29957 1.00000
  F14 F 0.16588 0.84176 0.70043 1.00000
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