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Na4WO5

Alexandria ALEX

Alex-ID: agm005223221 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Na4WO5
Alex-ID
agm005223221
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
272.35
ų
Cell a
4.3303
Å
Cell b
8.4447
Å
Cell c
12.1505
Å
α angle
110.26
°
β angle
111.80
°
γ angle
119.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4WO5
Na
8.00 · 40.0%
W
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
-2.0154
eV/atom
Corrected total energy
-126.3479
eV
Raw total energy
-110.6230
eV

Electronic Structure

Indirect band gap
3.4721
eV
Direct band gap
3.5025
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_565_spg11

Decomposition

Na4WO5

Computed at

2023-05-08 13:05:57.552527

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: agm005223221).

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 agm005223221
data_agm005223221
_cell_length_a     4.33034
_cell_length_b     8.44468
_cell_length_c     12.15049
_cell_angle_alpha  110.26165
_cell_angle_beta   111.80214
_cell_angle_gamma  119.35456
_cell_volume       272.35263
_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 0.34527 0.61324 0.00154 1.00000
  Na2 Na 0.40584 0.01891 0.25015 1.00000
  Na3 Na 0.34044 0.11058 0.49927 1.00000
  Na4 Na 0.65956 0.88943 0.50073 1.00000
  Na5 Na 0.65473 0.38676 0.99846 1.00000
  Na6 Na 0.50000 0.50000 0.50000 1.00000
  Na7 Na 0.50000 0.00000 0.00000 1.00000
  Na8 Na 0.59416 0.98109 0.74985 1.00000
  W1 W 0.42610 0.49596 0.75012 1.00000
  W2 W 0.57390 0.50404 0.24988 1.00000
  O1 O 0.23875 0.23499 0.74974 1.00000
  O2 O 0.76125 0.76501 0.25026 1.00000
  O3 O 0.01126 0.25505 0.52281 1.00000
  O4 O 0.98874 0.74495 0.47719 1.00000
  O5 O 0.23752 0.25041 0.24981 1.00000
  O6 O 0.76248 0.74959 0.75019 1.00000
  O7 O 0.08006 0.29066 0.02265 1.00000
  O8 O 0.91994 0.70934 0.97735 1.00000
  O9 O 0.99789 0.49929 0.24974 1.00000
  O10 O 0.00211 0.50071 0.75026 1.00000
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