KNa3Np4(WO10)2

Alexandria ALEX

Alex-ID: agm010848799 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KNa3Np4(WO10)2

Alex-ID

agm010848799

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

490.32

Å³

Cell a

6.3588

Cell b

6.8449

Cell c

12.0344

α angle

93.10

β angle

108.18

γ angle

97.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNa3Np4(WO10)2

1.00 · 3.3%

3.00 · 10.0%

4.00 · 13.3%

2.00 · 6.7%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0302

eV/atom

Formation energy

-2.7931

eV/atom

Corrected total energy

-265.6871

Raw total energy

-242.9393

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0214

DOS at Fermi level

17.2506

Total magnetisation

4.0011

μB

Additional Information

Prototype ID

AB2C3D4E20_0_spg2

Decomposition

Na5Np5O18 Np2O5 K(WO3)6 K2Np2O7 NpO3

Computed at

2025-05-12 12:00:18.226064

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: agm010848799).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010848799
data_agm010848799
_cell_length_a     6.35883
_cell_length_b     6.84492
_cell_length_c     12.03443
_cell_angle_alpha  93.09777
_cell_angle_beta   108.17887
_cell_angle_gamma  97.90054
_cell_volume       490.31734
_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 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.68029 0.02679 0.66430 1.00000
  Na2 Na 0.31971 0.97321 0.33570 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.92441 0.23717 0.44234 1.00000
  Np2 Np 0.07559 0.76283 0.55766 1.00000
  Np3 Np 0.27598 0.28677 0.75570 1.00000
  Np4 Np 0.72402 0.71323 0.24430 1.00000
  W1 W 0.50419 0.83369 0.89750 1.00000
  W2 W 0.49581 0.16631 0.10250 1.00000
  O1 O 0.52037 0.87176 0.06681 1.00000
  O2 O 0.47963 0.12824 0.93319 1.00000
  O3 O 0.10751 0.08863 0.59957 1.00000
  O4 O 0.89249 0.91137 0.40043 1.00000
  O5 O 0.67731 0.20859 0.49518 1.00000
  O6 O 0.32269 0.79141 0.50482 1.00000
  O7 O 0.16924 0.26173 0.38939 1.00000
  O8 O 0.83076 0.73827 0.61061 1.00000
  O9 O 0.36514 0.88790 0.74466 1.00000
  O10 O 0.63486 0.11210 0.25534 1.00000
  O11 O 0.53892 0.33299 0.72267 1.00000
  O12 O 0.46108 0.66701 0.27733 1.00000
  O13 O 0.86646 0.53245 0.39125 1.00000
  O14 O 0.13354 0.46755 0.60875 1.00000
  O15 O 0.02225 0.23491 0.79711 1.00000
  O16 O 0.97775 0.76509 0.20289 1.00000
  O17 O 0.35813 0.57616 0.88342 1.00000
  O18 O 0.64187 0.42384 0.11658 1.00000
  O19 O 0.78119 0.81680 0.90323 1.00000
  O20 O 0.21881 0.18320 0.09677 1.00000

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