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Na2WO4

Alexandria ALEX

Alex-ID: agm005882896 · Space group: P4_122 (#91)

Alexandria Database API

Basic Information

Formula
Na2WO4
Alex-ID
agm005882896
Elements
3
Sites
28
Space group
P4_122 (#91)
Crystal system
tetragonal
Volume
401.20
ų
Cell a
6.7379
Å
Cell b
6.7379
Å
Cell c
8.8372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2WO4
Na
8.00 · 28.6%
W
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2293
eV/atom
Corrected total energy
-204.1161
eV
Raw total energy
-175.4755
eV

Electronic Structure

Indirect band gap
3.9053
eV
Direct band gap
3.9628
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_472_spg91

Decomposition

Na2WO4

Computed at

2023-10-14 08:51:12

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: agm005882896).

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 agm005882896
data_agm005882896
_cell_length_a     6.73791
_cell_length_b     6.73791
_cell_length_c     8.83716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       401.20167
_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 0.74389 0.74389 0.87500 1.00000
  Na2 Na 0.25611 0.74389 0.12500 1.00000
  Na3 Na 0.74389 0.25611 0.62500 1.00000
  Na4 Na 0.25611 0.25611 0.37500 1.00000
  Na5 Na 0.76050 0.50000 0.25000 1.00000
  Na6 Na 0.50000 0.23950 0.00000 1.00000
  Na7 Na 0.50000 0.76050 0.50000 1.00000
  Na8 Na 0.23950 0.50000 0.75000 1.00000
  W1 W 0.00000 0.75043 0.50000 1.00000
  W2 W 0.24957 0.00000 0.75000 1.00000
  W3 W 0.75043 0.00000 0.25000 1.00000
  W4 W 0.00000 0.24957 0.00000 1.00000
  O1 O 0.20724 0.98459 0.52958 1.00000
  O2 O 0.79276 0.98459 0.47042 1.00000
  O3 O 0.01541 0.20724 0.77958 1.00000
  O4 O 0.79276 0.01541 0.02958 1.00000
  O5 O 0.20687 0.42657 0.01797 1.00000
  O6 O 0.57343 0.20687 0.26797 1.00000
  O7 O 0.42657 0.79313 0.76797 1.00000
  O8 O 0.20687 0.57343 0.48203 1.00000
  O9 O 0.79313 0.42657 0.98203 1.00000
  O10 O 0.79313 0.57343 0.51797 1.00000
  O11 O 0.42657 0.20687 0.73203 1.00000
  O12 O 0.57343 0.79313 0.23203 1.00000
  O13 O 0.98459 0.20724 0.22042 1.00000
  O14 O 0.20724 0.01541 0.97042 1.00000
  O15 O 0.98459 0.79276 0.27958 1.00000
  O16 O 0.01541 0.79276 0.72042 1.00000
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