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NaPuPaO6

Alexandria ALEX

Alex-ID: agm005069403 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NaPuPaO6
Alex-ID
agm005069403
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
272.21
ų
Cell a
5.1582
Å
Cell b
5.1582
Å
Cell c
10.2309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPuPaO6
Na
2.00 · 11.1%
Pu
2.00 · 11.1%
Pa
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-3.2671
eV/atom
Corrected total energy
-168.6064
eV
Raw total energy
-160.1789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
14.3254
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Pu2O5 Na5Pu5O18 PuO3 NaPa3O8

Computed at

2022-08-09 16:55:49.124121

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: agm005069403).

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 agm005069403
data_agm005069403
_cell_length_a     5.15817
_cell_length_b     5.15817
_cell_length_c     10.23086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.20974
_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 0.16598 1.00000
  Na2 Na 0.00000 0.00000 0.66598 1.00000
  Pu1 Pu 0.50000 0.50000 0.83480 1.00000
  Pu2 Pu 0.00000 0.00000 0.33480 1.00000
  Pa1 Pa 0.50000 0.50000 0.49493 1.00000
  Pa2 Pa 0.00000 0.00000 0.99493 1.00000
  O1 O 0.19658 0.80342 0.47889 1.00000
  O2 O 0.80342 0.19658 0.47889 1.00000
  O3 O 0.30342 0.30342 0.97889 1.00000
  O4 O 0.69658 0.69658 0.97889 1.00000
  O5 O 0.17160 0.82840 0.17476 1.00000
  O6 O 0.82840 0.17160 0.17476 1.00000
  O7 O 0.32840 0.32840 0.67476 1.00000
  O8 O 0.67160 0.67160 0.67476 1.00000
  O9 O 0.79186 0.20814 0.84849 1.00000
  O10 O 0.20814 0.79186 0.84849 1.00000
  O11 O 0.70814 0.70814 0.34849 1.00000
  O12 O 0.29186 0.29186 0.34849 1.00000
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