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Na3NO5

Alexandria ALEX

Alex-ID: agm003565985 · Space group: I4/mcm (#140)

Basic Information

Formula
Na3NO5
Alex-ID
agm003565985
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
210.36
ų
Cell a
6.5480
Å
Cell b
6.5480
Å
Cell c
6.7461
Å
α angle
119.03
°
β angle
119.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3NO5
Na
6.00 · 33.3%
N
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2780
eV/atom
Formation energy
-1.1358
eV/atom
Corrected total energy
-93.8455
eV
Raw total energy
-86.8226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7419
Total magnetisation
4.0153
μB

Additional Information

Prototype ID

AB3C5_23_spg140

Decomposition

Na3O4 NaNO3 Na2O

Computed at

2022-03-25 03:02:01.669816

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: agm003565985).

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 agm003565985
data_agm003565985
_cell_length_a     6.54802
_cell_length_b     6.54802
_cell_length_c     6.74609
_cell_angle_alpha  119.03344
_cell_angle_beta   119.03344
_cell_angle_gamma  90.00000
_cell_volume       210.36361
_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 0.68218 0.18218 0.00000 1.00000
  Na2 Na 0.31782 0.81782 1.00000 1.00000
  Na3 Na 0.81782 0.68218 1.00000 1.00000
  Na4 Na 0.18218 0.31782 0.00000 1.00000
  Na5 Na 0.25000 0.25000 0.50000 1.00000
  Na6 Na 0.75000 0.75000 0.50000 1.00000
  N1 N 0.75000 0.25000 0.50000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
  O1 O 0.95239 0.45239 0.66407 1.00000
  O2 O 0.71168 0.21168 0.66407 1.00000
  O3 O 0.21168 0.95239 0.66407 1.00000
  O4 O 0.45239 0.71168 0.66407 1.00000
  O5 O 0.04761 0.54761 0.33593 1.00000
  O6 O 0.28832 0.78832 0.33593 1.00000
  O7 O 0.78832 0.04761 0.33593 1.00000
  O8 O 0.54761 0.28832 0.33593 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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