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NaNpSeO6

Alexandria ALEX

Alex-ID: agm005226900 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaNpSeO6
Alex-ID
agm005226900
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.75
ų
Cell a
8.4804
Å
Cell b
8.4804
Å
Cell c
6.9016
Å
α angle
69.80
°
β angle
69.80
°
γ angle
50.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNpSeO6
Na
2.00 · 11.1%
Np
2.00 · 11.1%
Se
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3239
eV/atom
Formation energy
-2.0145
eV/atom
Corrected total energy
-131.2598
eV
Raw total energy
-122.8323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4804
Total magnetisation
5.7560
μB

Additional Information

Prototype ID

ABCD6_631_spg12

Decomposition

NpSeO5 NpO3 Na2SeO4

Computed at

2023-05-07 19:45:08.592262

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: agm005226900).

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 agm005226900
data_agm005226900
_cell_length_a     8.48039
_cell_length_b     8.48039
_cell_length_c     6.90156
_cell_angle_alpha  69.80191
_cell_angle_beta   69.80191
_cell_angle_gamma  50.86657
_cell_volume       355.75103
_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 0.45867 0.45867 0.77236 1.00000
  Na2 Na 0.54133 0.54133 0.22764 1.00000
  Np1 Np 0.26002 0.26002 0.63035 1.00000
  Np2 Np 0.73998 0.73998 0.36965 1.00000
  Se1 Se 0.79955 0.79955 0.79139 1.00000
  Se2 Se 0.20045 0.20045 0.20861 1.00000
  O1 O 0.92987 0.58409 0.67706 1.00000
  O2 O 0.58409 0.92987 0.67706 1.00000
  O3 O 0.07013 0.41591 0.32294 1.00000
  O4 O 0.41591 0.07013 0.32294 1.00000
  O5 O 0.13396 0.13396 0.75020 1.00000
  O6 O 0.86604 0.86604 0.24980 1.00000
  O7 O 0.27956 0.27956 0.95262 1.00000
  O8 O 0.72044 0.72044 0.04738 1.00000
  O9 O 0.38961 0.38961 0.51768 1.00000
  O10 O 0.61039 0.61039 0.48232 1.00000
  O11 O 0.66233 0.33767 0.00000 1.00000
  O12 O 0.33767 0.66233 0.00000 1.00000
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