Navigation

HEAS Data Platform · Materials Science Database

NaPuP2O7

Alexandria ALEX

Alex-ID: agm022054473 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
NaPuP2O7
Alex-ID
agm022054473
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
345.46
ų
Cell a
5.4504
Å
Cell b
9.1416
Å
Cell c
7.4619
Å
α angle
90.00
°
β angle
111.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPuP2O7
Na
2.00 · 9.1%
Pu
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-2.9215
eV/atom
Corrected total energy
-186.6302
eV
Raw total energy
-176.7982
eV

Electronic Structure

Indirect band gap
0.0924
eV
Direct band gap
0.1025
eV
DOS at Fermi level
12.9711
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D7_43_spg4

Decomposition

PuPO4 NaPO3

Computed at

2025-02-01 15:34:33

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: agm022054473).

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 agm022054473
data_agm022054473
_cell_length_a     5.45037
_cell_length_b     9.14165
_cell_length_c     7.46189
_cell_angle_alpha  90.00000
_cell_angle_beta   111.69382
_cell_angle_gamma  90.00000
_cell_volume       345.45835
_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 0.44204 0.62385 0.20939 1.00000
  Na2 Na 0.55796 0.12385 0.79061 1.00000
  Pu1 Pu 0.83432 0.00329 0.30223 1.00000
  Pu2 Pu 0.16568 0.50329 0.69777 1.00000
  P1 P 0.43797 0.82406 0.54712 1.00000
  P2 P 0.77813 0.71035 0.93775 1.00000
  P3 P 0.22187 0.21035 0.06225 1.00000
  P4 P 0.56203 0.32406 0.45288 1.00000
  O1 O 0.01451 0.64314 0.90406 1.00000
  O2 O 0.64849 0.83415 0.76913 1.00000
  O3 O 0.35151 0.33415 0.23087 1.00000
  O4 O 0.73703 0.45871 0.46758 1.00000
  O5 O 0.26297 0.95871 0.53242 1.00000
  O6 O 0.40223 0.33387 0.58403 1.00000
  O7 O 0.85964 0.79901 0.12354 1.00000
  O8 O 0.14036 0.29901 0.87646 1.00000
  O9 O 0.59777 0.83387 0.41597 1.00000
  O10 O 0.70958 0.17858 0.48302 1.00000
  O11 O 0.56181 0.59907 0.92592 1.00000
  O12 O 0.29042 0.67858 0.51698 1.00000
  O13 O 0.43819 0.09907 0.07408 1.00000
  O14 O 0.98549 0.14314 0.09594 1.00000
Get direct link