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NaCNO2

Alexandria ALEX

Alex-ID: agm005228295 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NaCNO2
Alex-ID
agm005228295
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
291.95
ų
Cell a
4.3451
Å
Cell b
7.5716
Å
Cell c
10.2247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCNO2
Na
4.00 · 20.0%
C
4.00 · 20.0%
N
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.5859
eV/atom
Formation energy
-0.9279
eV/atom
Corrected total energy
-132.2054
eV
Raw total energy
-126.5870
eV

Electronic Structure

Indirect band gap
1.6191
eV
Direct band gap
1.6191
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2437_spg14

Decomposition

Na2CO3 CO2 N2 C

Computed at

2024-10-04 03:53:13

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: agm005228295).

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 agm005228295
data_agm005228295
_cell_length_a     4.34515
_cell_length_b     7.57161
_cell_length_c     10.22471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.78431
_cell_volume       291.95372
_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 0.87642 0.57719 0.75871 1.00000
  Na2 Na 0.12358 0.42281 0.24129 1.00000
  Na3 Na 0.12358 0.92281 0.25871 1.00000
  Na4 Na 0.87642 0.07719 0.74129 1.00000
  C1 C 0.57395 0.74364 0.01024 1.00000
  C2 C 0.42605 0.25636 0.98976 1.00000
  C3 C 0.42605 0.75636 0.51024 1.00000
  C4 C 0.57395 0.24364 0.48976 1.00000
  N1 N 0.74556 0.80385 0.89983 1.00000
  N2 N 0.25444 0.19615 0.10017 1.00000
  N3 N 0.25444 0.69615 0.39983 1.00000
  N4 N 0.74556 0.30385 0.60017 1.00000
  O1 O 0.70498 0.79630 0.43154 1.00000
  O2 O 0.29502 0.20370 0.56846 1.00000
  O3 O 0.29502 0.70370 0.93154 1.00000
  O4 O 0.70498 0.29630 0.06846 1.00000
  O5 O 0.40432 0.77889 0.62927 1.00000
  O6 O 0.59568 0.22111 0.37073 1.00000
  O7 O 0.59568 0.72111 0.12927 1.00000
  O8 O 0.40432 0.27889 0.87073 1.00000
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