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Na2N2O3

Alexandria ALEX

Alex-ID: agm005242271 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na2N2O3
Alex-ID
agm005242271
Elements
3
Sites
21
Space group
C2 (#5)
Crystal system
monoclinic
Volume
306.04
ų
Cell a
6.5060
Å
Cell b
6.5060
Å
Cell c
12.0128
Å
α angle
73.86
°
β angle
73.86
°
γ angle
39.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2N2O3
Na
6.00 · 28.6%
N
6.00 · 28.6%
O
9.00 · 42.9%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
-1.0253
eV/atom
Corrected total energy
-121.7841
eV
Raw total energy
-115.4634
eV

Electronic Structure

Indirect band gap
0.6090
eV
Direct band gap
0.6296
eV
DOS at Fermi level
-0.4211
Total magnetisation
6.0004
μB

Additional Information

Prototype ID

A2B2C3_147_spg5

Decomposition

NaNO2 NaN4 Na2O

Computed at

2023-05-08 18:51:48.431414

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: agm005242271).

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 agm005242271
data_agm005242271
_cell_length_a     6.50604
_cell_length_b     6.50604
_cell_length_c     12.01285
_cell_angle_alpha  73.86360
_cell_angle_beta   73.86360
_cell_angle_gamma  39.04100
_cell_volume       306.04223
_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 0.72053 0.93505 0.59849 1.00000
  Na2 Na 0.30308 0.65393 0.78069 1.00000
  Na3 Na 0.04337 0.27216 0.92828 1.00000
  Na4 Na 0.72784 0.95663 0.07172 1.00000
  Na5 Na 0.34607 0.69692 0.21931 1.00000
  Na6 Na 0.06495 0.27947 0.40151 1.00000
  N1 N 0.96868 0.36342 0.66214 1.00000
  N2 N 0.25903 0.74097 0.00000 1.00000
  N3 N 0.58443 0.03554 0.81769 1.00000
  N4 N 0.63658 0.03132 0.33786 1.00000
  N5 N 0.96446 0.41557 0.18231 1.00000
  N6 N 0.26119 0.73881 0.50000 1.00000
  O1 O 0.89404 0.27676 0.75798 1.00000
  O2 O 0.22094 0.13025 0.60154 1.00000
  O3 O 0.55013 0.44987 0.00000 1.00000
  O4 O 0.81430 0.80060 0.88316 1.00000
  O5 O 0.72324 0.10596 0.24202 1.00000
  O6 O 0.86975 0.77906 0.39846 1.00000
  O7 O 0.19940 0.18570 0.11684 1.00000
  O8 O 0.35756 0.52639 0.58739 1.00000
  O9 O 0.47361 0.64244 0.41261 1.00000
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