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Na3(WO3)10

Alexandria ALEX

Alex-ID: agm005266323 · Space group: P2/m (#10)

Basic Information

Formula
Na3(WO3)10
Alex-ID
agm005266323
Elements
3
Sites
43
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
587.27
ų
Cell a
5.4954
Å
Cell b
6.7340
Å
Cell c
16.0274
Å
α angle
81.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(WO3)10
Na
3.00 · 7.0%
W
10.00 · 23.3%
O
30.00 · 69.8%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.1821
eV/atom
Corrected total energy
-376.0642
eV
Raw total energy
-311.4855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
1.7358
Total magnetisation
1.5057
μB

Additional Information

Prototype ID

A3B10C30_2_spg10

Decomposition

Na(WO3)8 Na(WO3)3

Computed at

2022-12-13 12:08:36.819944

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: agm005266323).

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 agm005266323
data_agm005266323
_cell_length_a     5.49544
_cell_length_b     6.73397
_cell_length_c     16.02740
_cell_angle_alpha  81.94991
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       587.26728
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.09998 0.69949 1.00000
  Na3 Na 0.50000 0.90002 0.30051 1.00000
  W1 W 0.50000 0.20316 0.89969 1.00000
  W2 W 0.00000 0.50000 0.00000 1.00000
  W3 W 0.50000 0.59895 0.69894 1.00000
  W4 W 0.00000 0.89615 0.79941 1.00000
  W5 W 0.50000 0.00000 0.50000 1.00000
  W6 W 0.00000 0.30139 0.59859 1.00000
  W7 W 0.50000 0.40105 0.30106 1.00000
  W8 W 0.00000 0.69861 0.40141 1.00000
  W9 W 0.50000 0.79684 0.10031 1.00000
  W10 W 0.00000 0.10385 0.20059 1.00000
  O1 O 0.75280 0.34609 0.95056 1.00000
  O2 O 0.24720 0.34609 0.95056 1.00000
  O3 O 0.00000 0.70263 0.90108 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.74714 0.75317 0.74932 1.00000
  O6 O 0.75000 0.04936 0.85010 1.00000
  O7 O 0.25286 0.75317 0.74932 1.00000
  O8 O 0.25000 0.04936 0.85010 1.00000
  O9 O 0.50000 0.39635 0.79894 1.00000
  O10 O 0.00000 0.09944 0.70024 1.00000
  O11 O 0.74740 0.44559 0.65054 1.00000
  O12 O 0.74748 0.14884 0.55179 1.00000
  O13 O 0.25260 0.44559 0.65054 1.00000
  O14 O 0.25252 0.14884 0.55179 1.00000
  O15 O 0.50000 0.80213 0.60083 1.00000
  O16 O 0.00000 0.50000 0.50000 1.00000
  O17 O 0.25260 0.55441 0.34946 1.00000
  O18 O 0.25252 0.85116 0.44821 1.00000
  O19 O 0.74748 0.85116 0.44821 1.00000
  O20 O 0.74740 0.55441 0.34946 1.00000
  O21 O 0.00000 0.90056 0.29976 1.00000
  O22 O 0.50000 0.19787 0.39917 1.00000
  O23 O 0.25000 0.95064 0.14990 1.00000
  O24 O 0.75000 0.95064 0.14990 1.00000
  O25 O 0.25286 0.24683 0.25068 1.00000
  O26 O 0.74714 0.24683 0.25068 1.00000
  O27 O 0.00000 0.29737 0.09892 1.00000
  O28 O 0.50000 0.60365 0.20106 1.00000
  O29 O 0.24720 0.65391 0.04944 1.00000
  O30 O 0.75280 0.65391 0.04944 1.00000
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