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Na2W2O5

Alexandria ALEX

Alex-ID: agm005285225 · Space group: Ima2 (#46)

Basic Information

Formula
Na2W2O5
Alex-ID
agm005285225
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
255.75
ų
Cell a
8.8435
Å
Cell b
8.8435
Å
Cell c
8.8435
Å
α angle
142.45
°
β angle
142.35
°
γ angle
54.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2W2O5
Na
4.00 · 22.2%
W
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2374
eV/atom
Formation energy
-1.8389
eV/atom
Corrected total energy
-139.7705
eV
Raw total energy
-115.3436
eV

Electronic Structure

Indirect band gap
1.5420
eV
Direct band gap
1.5959
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B2C5_319_spg46

Decomposition

NaWO3 Na2WO4 W

Computed at

2023-05-07 18:37:38.614213

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: agm005285225).

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 agm005285225
data_agm005285225
_cell_length_a     8.84348
_cell_length_b     8.84348
_cell_length_c     8.84348
_cell_angle_alpha  142.45308
_cell_angle_beta   142.34596
_cell_angle_gamma  54.22750
_cell_volume       255.74586
_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 0.62612 0.60848 0.02153 1.00000
  Na2 Na 0.37388 0.39541 0.98236 1.00000
  Na3 Na 0.08695 0.10848 0.98236 1.00000
  Na4 Na 0.91305 0.89541 0.02153 1.00000
  W1 W 0.50000 0.99872 0.49872 1.00000
  W2 W 0.00000 0.49872 0.49872 1.00000
  W3 W 0.60005 0.21938 0.31943 1.00000
  W4 W 0.39995 0.71938 0.61934 1.00000
  O1 O 0.77326 0.27373 0.99878 1.00000
  O2 O 0.22674 0.22551 0.50047 1.00000
  O3 O 0.77495 0.77373 0.50047 1.00000
  O4 O 0.22505 0.72551 0.99878 1.00000
  O5 O 0.53756 0.12524 0.39855 1.00000
  O6 O 0.46244 0.86099 0.58768 1.00000
  O7 O 0.22669 0.62524 0.58768 1.00000
  O8 O 0.77331 0.36099 0.39855 1.00000
  O9 O 0.70859 0.88639 0.09498 1.00000
  O10 O 0.29141 0.38639 0.17780 1.00000
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