Na2(WO3)17

Alexandria ALEX

Alex-ID: agm005241695 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na2(WO3)17

Alex-ID

agm005241695

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

986.13

Å³

Cell a

65.8045

Cell b

15.9593

Cell c

8.6558

α angle

29.81

β angle

26.57

γ angle

14.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2(WO3)17

2.00 · 2.9%

17.00 · 24.3%

51.00 · 72.9%

Energy & Stability

Energy above hull

0.0001

eV/atom

Formation energy

-2.1809

eV/atom

Corrected total energy

-628.3726

Raw total energy

-518.5888

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0056

DOS at Fermi level

6.8403

Total magnetisation

0.2814

μB

Additional Information

Prototype ID

A2B17C51_0_spg2

Decomposition

Na(WO3)8 WO3

Computed at

2024-10-10 19:38:58

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: agm005241695).

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 agm005241695
data_agm005241695
_cell_length_a     65.80453
_cell_length_b     15.95925
_cell_length_c     8.65579
_cell_angle_alpha  29.80862
_cell_angle_beta   26.56978
_cell_angle_gamma  14.03613
_cell_volume       986.13004
_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 0.47036 0.00068 0.00050 1.00000
  Na2 Na 0.94140 0.99931 0.99952 1.00000
  W1 W 0.02993 0.49733 0.50247 1.00000
  W2 W 0.08920 0.49778 0.49563 1.00000
  W3 W 0.14797 0.49827 0.49783 1.00000
  W4 W 0.20589 0.49999 0.49999 1.00000
  W5 W 0.26379 0.50175 0.50220 1.00000
  W6 W 0.32256 0.50223 0.50437 1.00000
  W7 W 0.38184 0.50266 0.49755 1.00000
  W8 W 0.44038 0.50423 0.49922 1.00000
  W9 W 0.50040 0.49668 0.50194 1.00000
  W10 W 0.55908 0.49764 0.50350 1.00000
  W11 W 0.61834 0.49790 0.49712 1.00000
  W12 W 0.67702 0.49892 0.49857 1.00000
  W13 W 0.73474 0.50108 0.50142 1.00000
  W14 W 0.79342 0.50211 0.50286 1.00000
  W15 W 0.85268 0.50238 0.49651 1.00000
  W16 W 0.91136 0.50334 0.49805 1.00000
  W17 W 0.97139 0.49576 0.50079 1.00000
  O1 O 0.02841 0.00033 0.50535 1.00000
  O2 O 0.02835 0.50612 0.99958 1.00000
  O3 O 0.08841 0.99976 0.49900 1.00000
  O4 O 0.99959 0.50481 0.49402 1.00000
  O5 O 0.08635 0.50658 0.00018 1.00000
  O6 O 0.14721 0.99991 0.49896 1.00000
  O7 O 0.05888 0.49979 0.50005 1.00000
  O8 O 0.20588 0.00000 0.50000 1.00000
  O9 O 0.14691 0.50095 0.99973 1.00000
  O10 O 0.11578 0.50515 0.50574 1.00000
  O11 O 0.26456 0.00009 0.50102 1.00000
  O12 O 0.20588 0.50000 1.00000 1.00000
  O13 O 0.17639 0.50007 0.50070 1.00000
  O14 O 0.32336 0.00023 0.50101 1.00000
  O15 O 0.26485 0.49904 0.00028 1.00000
  O16 O 0.23538 0.49991 0.49929 1.00000
  O17 O 0.32542 0.49342 0.99981 1.00000
  O18 O 0.38336 0.99966 0.49465 1.00000
  O19 O 0.29598 0.49487 0.49426 1.00000
  O20 O 0.44156 0.99977 0.49461 1.00000
  O21 O 0.38342 0.49387 0.00040 1.00000
  O22 O 0.35288 0.50019 0.49994 1.00000
  O23 O 0.49968 0.00007 0.50506 1.00000
  O24 O 0.44127 0.49984 0.99982 1.00000
  O25 O 0.41217 0.49522 0.50597 1.00000
  O26 O 0.49991 0.50002 0.00021 1.00000
  O27 O 0.55782 0.00029 0.50533 1.00000
  O28 O 0.47062 0.49988 0.49990 1.00000
  O29 O 0.61787 0.99964 0.49873 1.00000
  O30 O 0.55767 0.50635 0.99982 1.00000
  O31 O 0.52901 0.50470 0.49402 1.00000
  O32 O 0.61581 0.50635 0.00021 1.00000
  O33 O 0.67662 0.99985 0.49922 1.00000
  O34 O 0.58827 0.49984 0.49997 1.00000
  O35 O 0.73515 0.00014 0.50078 1.00000
  O36 O 0.67653 0.50009 0.99979 1.00000
  O37 O 0.64515 0.50509 0.50599 1.00000
  O38 O 0.73524 0.49991 0.00020 1.00000
  O39 O 0.79390 0.00036 0.50128 1.00000
  O40 O 0.70588 0.50002 0.49999 1.00000
  O41 O 0.79596 0.49365 0.99978 1.00000
  O42 O 0.85394 0.99972 0.49465 1.00000
  O43 O 0.76662 0.49488 0.49399 1.00000
  O44 O 0.91208 0.99994 0.49495 1.00000
  O45 O 0.85409 0.49364 0.00019 1.00000
  O46 O 0.82349 0.50016 0.50004 1.00000
  O47 O 0.97021 0.00023 0.50540 1.00000
  O48 O 0.91185 0.49999 0.99979 1.00000
  O49 O 0.88276 0.49529 0.50600 1.00000
  O50 O 0.97050 0.50015 0.00017 1.00000
  O51 O 0.94115 0.50010 0.50008 1.00000

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