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NaPu4F10

Alexandria ALEX

Alex-ID: agm005995900 · Space group: R-3m (#166)

Basic Information

Formula
NaPu4F10
Alex-ID
agm005995900
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.03
ų
Cell a
4.1409
Å
Cell b
4.1409
Å
Cell c
16.9401
Å
α angle
82.98
°
β angle
82.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPu4F10
Na
1.00 · 6.7%
Pu
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-3.5106
eV/atom
Corrected total energy
-125.5114
eV
Raw total energy
-125.5114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4354
Total magnetisation
22.9660
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

NaPu2F6 Pu3F8 Pu

Computed at

2023-08-08 04:33:02.049608

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: agm005995900).

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 agm005995900
data_agm005995900
_cell_length_a     4.14087
_cell_length_b     4.14087
_cell_length_c     16.94007
_cell_angle_alpha  82.97970
_cell_angle_beta   82.97970
_cell_angle_gamma  60.00001
_cell_volume       249.03475
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.39651 0.39651 0.81047 1.00000
  Pu2 Pu 0.79942 0.79942 0.60175 1.00000
  Pu3 Pu 0.20058 0.20058 0.39825 1.00000
  Pu4 Pu 0.60349 0.60349 0.18953 1.00000
  F1 F 0.94711 0.94711 0.15866 1.00000
  F2 F 0.14947 0.14947 0.55160 1.00000
  F3 F 0.55053 0.55053 0.34840 1.00000
  F4 F 0.35210 0.35210 0.94370 1.00000
  F5 F 0.74980 0.74980 0.75060 1.00000
  F6 F 0.64790 0.64790 0.05630 1.00000
  F7 F 0.85053 0.85053 0.44840 1.00000
  F8 F 0.25020 0.25020 0.24940 1.00000
  F9 F 0.05289 0.05289 0.84134 1.00000
  F10 F 0.44947 0.44947 0.65160 1.00000
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