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Na3NpO10

Alexandria ALEX

Alex-ID: agm005268221 · Space group: P-1 (#2)

Basic Information

Formula
Na3NpO10
Alex-ID
agm005268221
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
217.61
ų
Cell a
5.7219
Å
Cell b
6.4704
Å
Cell c
6.4204
Å
α angle
90.18
°
β angle
113.70
°
γ angle
88.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3NpO10
Na
3.00 · 21.4%
Np
1.00 · 7.1%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
-1.7326
eV/atom
Corrected total energy
-90.7359
eV
Raw total energy
-83.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0589
eV
DOS at Fermi level
6.0652
Total magnetisation
6.0990
μB

Additional Information

Prototype ID

AB3C10_53_spg2

Decomposition

Na5Np3O12 NaNpO4 NaO4

Computed at

2023-05-06 22:44:20.854924

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: agm005268221).

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 agm005268221
data_agm005268221
_cell_length_a     5.72188
_cell_length_b     6.47037
_cell_length_c     6.42043
_cell_angle_alpha  90.18464
_cell_angle_beta   113.70033
_cell_angle_gamma  88.90393
_cell_volume       217.61156
_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 0.00000 1.00000
  Na2 Na 0.38048 0.00660 0.71379 1.00000
  Na3 Na 0.61952 0.99340 0.28621 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.79992 0.02864 0.67684 1.00000
  O2 O 0.20008 0.97136 0.32316 1.00000
  O3 O 0.74635 0.79615 0.00699 1.00000
  O4 O 0.25365 0.20385 0.99301 1.00000
  O5 O 0.23874 0.79572 0.95229 1.00000
  O6 O 0.76126 0.20428 0.04771 1.00000
  O7 O 0.83494 0.52180 0.63356 1.00000
  O8 O 0.16506 0.47820 0.36644 1.00000
  O9 O 0.69733 0.60159 0.44911 1.00000
  O10 O 0.30267 0.39841 0.55089 1.00000
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