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Na2PuAlF8

Alexandria ALEX

Alex-ID: agm004891900 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Na2PuAlF8
Alex-ID
agm004891900
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.32
ų
Cell a
5.0082
Å
Cell b
5.1015
Å
Cell c
6.7842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PuAlF8
Na
2.00 · 16.7%
Pu
1.00 · 8.3%
Al
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-3.5912
eV/atom
Corrected total energy
-75.1747
eV
Raw total energy
-75.1747
eV

Electronic Structure

Indirect band gap
0.2460
eV
Direct band gap
0.2530
eV
DOS at Fermi level
3.4721
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Na5Al3F14 Na3AlF6 PuF3

Computed at

2023-01-08 19:28:25.156321

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: agm004891900).

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 agm004891900
data_agm004891900
_cell_length_a     5.00818
_cell_length_b     5.10154
_cell_length_c     6.78420
_cell_angle_alpha  89.99988
_cell_angle_beta   90.00029
_cell_angle_gamma  90.56958
_cell_volume       173.32372
_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 0.50000 0.50000 0.77722 1.00000
  Na2 Na 0.50000 0.50000 0.22278 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  F1 F 0.17606 0.82384 0.20460 1.00000
  F2 F 0.74569 0.75099 0.00000 1.00000
  F3 F 0.82394 0.17617 0.20459 1.00000
  F4 F 0.82394 0.17616 0.79540 1.00000
  F5 F 0.25431 0.24901 1.00000 1.00000
  F6 F 0.17606 0.82383 0.79541 1.00000
  F7 F 0.68397 0.69662 0.50000 1.00000
  F8 F 0.31603 0.30338 0.50000 1.00000
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