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NaPu(PO4)2

Alexandria ALEX

Alex-ID: agm078784341 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
NaPu(PO4)2
Alex-ID
agm078784341
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
197.12
ų
Cell a
5.3336
Å
Cell b
5.3336
Å
Cell c
7.9060
Å
α angle
83.12
°
β angle
96.88
°
γ angle
117.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPu(PO4)2
Na
1.00 · 8.3%
Pu
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-2.8147
eV/atom
Corrected total energy
-99.9125
eV
Raw total energy
-94.2942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
5.9111
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Na2PuP2O9 Pu2(PO4)3 NaPO3

Computed at

2025-04-01 13:22:58

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: agm078784341).

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 agm078784341
data_agm078784341
_cell_length_a     5.33365
_cell_length_b     5.33365
_cell_length_c     7.90601
_cell_angle_alpha  83.11611
_cell_angle_beta   96.88389
_cell_angle_gamma  117.73053
_cell_volume       197.11537
_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 0.81103 0.81103 0.00000 1.00000
  Pu1 Pu 0.01464 0.01464 0.50000 1.00000
  P1 P 0.31713 0.71953 0.26719 1.00000
  P2 P 0.71953 0.31713 0.73281 1.00000
  O1 O 0.59855 0.88602 0.38177 1.00000
  O2 O 0.41369 0.16089 0.64075 1.00000
  O3 O 0.12388 0.86517 0.28075 1.00000
  O4 O 0.86517 0.12388 0.71925 1.00000
  O5 O 0.16089 0.41369 0.35925 1.00000
  O6 O 0.88602 0.59855 0.61823 1.00000
  O7 O 0.37450 0.71340 0.08799 1.00000
  O8 O 0.71340 0.37450 0.91201 1.00000
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