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HEAS Data Platform · Materials Science Database

K3Np2O9

Alexandria ALEX

Alex-ID: agm005609630 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
K3Np2O9
Alex-ID
agm005609630
Elements
3
Sites
28
Space group
R-3c (#167)
Crystal system
trigonal
Volume
501.65
ų
Cell a
7.9651
Å
Cell b
7.9651
Å
Cell c
7.9651
Å
α angle
85.92
°
β angle
85.92
°
γ angle
85.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Np2O9
K
6.00 · 21.4%
Np
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
-2.5566
eV/atom
Corrected total energy
-219.2078
eV
Raw total energy
-206.5665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
18.5766
Total magnetisation
1.7494
μB

Additional Information

Prototype ID

A2B3C9_81_spg167

Decomposition

K5Np3O12 KNpO4 KO4

Computed at

2023-06-14 09:24:12.000104

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: agm005609630).

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 agm005609630
data_agm005609630
_cell_length_a     7.96509
_cell_length_b     7.96508
_cell_length_c     7.96507
_cell_angle_alpha  85.91782
_cell_angle_beta   85.91780
_cell_angle_gamma  85.91770
_cell_volume       501.65206
_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
  K1 K 0.41884 0.75000 0.08116 1.00000
  K2 K 0.25000 0.91884 0.58116 1.00000
  K3 K 0.91884 0.58116 0.25000 1.00000
  K4 K 0.08116 0.41884 0.75000 1.00000
  K5 K 0.75000 0.08116 0.41884 1.00000
  K6 K 0.58116 0.25000 0.91884 1.00000
  Np1 Np 0.14668 0.14668 0.14668 1.00000
  Np2 Np 0.64668 0.64668 0.64668 1.00000
  Np3 Np 0.85332 0.85332 0.85332 1.00000
  Np4 Np 0.35332 0.35332 0.35332 1.00000
  O1 O 0.75135 0.91270 0.06857 1.00000
  O2 O 0.08730 0.93143 0.24865 1.00000
  O3 O 0.25000 0.39113 0.10887 1.00000
  O4 O 0.58730 0.74865 0.43143 1.00000
  O5 O 0.60887 0.89113 0.75000 1.00000
  O6 O 0.89113 0.75000 0.60887 1.00000
  O7 O 0.25135 0.56857 0.41270 1.00000
  O8 O 0.56857 0.41270 0.25135 1.00000
  O9 O 0.93143 0.24865 0.08730 1.00000
  O10 O 0.06857 0.75135 0.91270 1.00000
  O11 O 0.43143 0.58730 0.74865 1.00000
  O12 O 0.39113 0.10887 0.25000 1.00000
  O13 O 0.74865 0.43143 0.58730 1.00000
  O14 O 0.10887 0.25000 0.39113 1.00000
  O15 O 0.41270 0.25135 0.56857 1.00000
  O16 O 0.75000 0.60887 0.89113 1.00000
  O17 O 0.91270 0.06857 0.75135 1.00000
  O18 O 0.24865 0.08730 0.93143 1.00000
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