KNa3U4(WO10)2

Alexandria ALEX

Alex-ID: agm010848843 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KNa3U4(WO10)2

Alex-ID

agm010848843

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

503.93

Å³

Cell a

6.4595

Cell b

6.8640

Cell c

12.0821

α angle

93.25

β angle

107.74

γ angle

96.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNa3U4(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

0.0275

eV/atom

Formation energy

-2.9766

eV/atom

Corrected total energy

-264.5796

Raw total energy

-241.8318

Electronic Structure

Indirect band gap

1.7808

Direct band gap

1.7817

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D4E20_0_spg2

Decomposition

Na2U(WO5)2 K2U2O7 Na2U2O7 UO3

Computed at

2025-04-02 16:52:06

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: agm010848843).

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 agm010848843
data_agm010848843
_cell_length_a     6.45945
_cell_length_b     6.86400
_cell_length_c     12.08206
_cell_angle_alpha  93.24864
_cell_angle_beta   107.73895
_cell_angle_gamma  96.99009
_cell_volume       503.93272
_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 0.69105 0.03129 0.65912 1.00000
  Na2 Na 0.30895 0.96871 0.34088 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  U1 U 0.92695 0.23895 0.43977 1.00000
  U2 U 0.07305 0.76105 0.56023 1.00000
  U3 U 0.26972 0.27657 0.75560 1.00000
  U4 U 0.73028 0.72343 0.24440 1.00000
  W1 W 0.49327 0.83212 0.89631 1.00000
  W2 W 0.50673 0.16788 0.10369 1.00000
  O1 O 0.51272 0.86616 0.06306 1.00000
  O2 O 0.48728 0.13384 0.93694 1.00000
  O3 O 0.07596 0.08669 0.60103 1.00000
  O4 O 0.92404 0.91331 0.39897 1.00000
  O5 O 0.67052 0.20770 0.48407 1.00000
  O6 O 0.32948 0.79230 0.51593 1.00000
  O7 O 0.18023 0.26702 0.39467 1.00000
  O8 O 0.81977 0.73298 0.60533 1.00000
  O9 O 0.33100 0.89815 0.75073 1.00000
  O10 O 0.66900 0.10185 0.24927 1.00000
  O11 O 0.52553 0.30789 0.71609 1.00000
  O12 O 0.47447 0.69211 0.28391 1.00000
  O13 O 0.87075 0.53721 0.39067 1.00000
  O14 O 0.12925 0.46279 0.60933 1.00000
  O15 O 0.02834 0.23696 0.80768 1.00000
  O16 O 0.97166 0.76304 0.19232 1.00000
  O17 O 0.36087 0.57365 0.87936 1.00000
  O18 O 0.63913 0.42635 0.12064 1.00000
  O19 O 0.75988 0.81749 0.89019 1.00000
  O20 O 0.24012 0.18251 0.10981 1.00000

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