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Na3NpO6

Alexandria ALEX

Alex-ID: agm005239588 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
Na3NpO6
Alex-ID
agm005239588
Elements
3
Sites
20
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
316.46
ų
Cell a
11.7442
Å
Cell b
10.8951
Å
Cell c
5.9770
Å
α angle
82.72
°
β angle
66.96
°
γ angle
30.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3NpO6
Na
6.00 · 30.0%
Np
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1946
eV/atom
Formation energy
-2.2080
eV/atom
Corrected total energy
-137.4540
eV
Raw total energy
-129.0265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
13.3459
Total magnetisation
4.2147
μB

Additional Information

Prototype ID

AB3C6_1522_spg43

Decomposition

Na5Np3O12 Na5NpO6 NaO4

Computed at

2023-05-08 12:38:05.065036

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: agm005239588).

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 agm005239588
data_agm005239588
_cell_length_a     11.74418
_cell_length_b     10.89509
_cell_length_c     5.97699
_cell_angle_alpha  82.72097
_cell_angle_beta   66.95890
_cell_angle_gamma  30.32012
_cell_volume       316.46315
_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 0.65567 0.34433 0.65567 1.00000
  Na2 Na 0.90567 0.59433 0.90567 1.00000
  Na3 Na 0.40846 0.77389 0.20478 1.00000
  Na4 Na 0.20478 0.61288 0.40846 1.00000
  Na5 Na 0.63712 0.04522 0.47611 1.00000
  Na6 Na 0.47611 0.84154 0.63712 1.00000
  Np1 Np 0.98252 0.01748 0.98252 1.00000
  Np2 Np 0.23252 0.26748 0.23252 1.00000
  O1 O 0.75908 0.34490 0.21305 1.00000
  O2 O 0.21305 0.68297 0.75908 1.00000
  O3 O 0.56703 0.03695 0.90510 1.00000
  O4 O 0.90510 0.49092 0.56703 1.00000
  O5 O 0.04282 0.06138 0.65505 1.00000
  O6 O 0.65505 0.24075 0.04282 1.00000
  O7 O 0.00925 0.59495 0.18862 1.00000
  O8 O 0.18862 0.20718 0.00925 1.00000
  O9 O 0.31898 0.79028 0.90857 1.00000
  O10 O 0.90857 0.98217 0.31898 1.00000
  O11 O 0.26783 0.34143 0.45972 1.00000
  O12 O 0.45972 0.93102 0.26783 1.00000
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