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Na3WNO3

Alexandria ALEX

Alex-ID: agm005263753 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Na3WNO3
Alex-ID
agm005263753
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
266.16
ų
Cell a
5.7104
Å
Cell b
6.3021
Å
Cell c
7.3959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3WNO3
Na
6.00 · 37.5%
W
2.00 · 12.5%
N
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-1.6417
eV/atom
Corrected total energy
-105.7419
eV
Raw total energy
-92.8261
eV

Electronic Structure

Indirect band gap
3.1670
eV
Direct band gap
3.3257
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1206
μB

Additional Information

Prototype ID

ABC3D3_37_spg31

Decomposition

Na3W2N5 Na4WO5

Computed at

2023-05-07 08:07:28.327413

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: agm005263753).

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 agm005263753
data_agm005263753
_cell_length_a     5.71036
_cell_length_b     6.30208
_cell_length_c     7.39587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.15591
_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 0.51446 0.32845 0.25397 1.00000
  Na2 Na 0.51446 0.32845 0.74603 1.00000
  Na3 Na 0.01446 0.67155 0.24603 1.00000
  Na4 Na 0.01446 0.67155 0.75397 1.00000
  Na5 Na 0.51664 0.83492 0.00000 1.00000
  Na6 Na 0.01664 0.16508 0.50000 1.00000
  W1 W 0.50550 0.82823 0.50000 1.00000
  W2 W 0.00550 0.17177 0.00000 1.00000
  N1 N 0.69220 0.17564 0.00000 1.00000
  N2 N 0.19220 0.82436 0.50000 1.00000
  O1 O 0.60425 0.11172 0.50000 1.00000
  O2 O 0.10425 0.88828 0.00000 1.00000
  O3 O 0.60669 0.68682 0.29115 1.00000
  O4 O 0.60669 0.68682 0.70885 1.00000
  O5 O 0.10669 0.31318 0.20885 1.00000
  O6 O 0.10669 0.31318 0.79115 1.00000
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