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NaBi(NO3)2

Alexandria ALEX

Alex-ID: agm004945461 · Space group: C2/c (#15)

Basic Information

Formula
NaBi(NO3)2
Alex-ID
agm004945461
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
270.30
ų
Cell a
6.4339
Å
Cell b
6.4339
Å
Cell c
7.0381
Å
α angle
102.77
°
β angle
102.77
°
γ angle
99.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBi(NO3)2
Na
2.00 · 10.0%
Bi
2.00 · 10.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3090
eV/atom
Formation energy
-1.0227
eV/atom
Corrected total energy
-122.1629
eV
Raw total energy
-113.7354
eV

Electronic Structure

Indirect band gap
0.1759
eV
Direct band gap
0.5072
eV
DOS at Fermi level
1.0176
Total magnetisation
4.0177
μB

Additional Information

Prototype ID

ABC2D6_487_spg15

Decomposition

Bi5NO10 NaNO3 N2O NO2

Computed at

2022-07-27 21:50:44.903061

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: agm004945461).

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 agm004945461
data_agm004945461
_cell_length_a     6.43386
_cell_length_b     6.43386
_cell_length_c     7.03810
_cell_angle_alpha  102.76692
_cell_angle_beta   102.76692
_cell_angle_gamma  99.24906
_cell_volume       270.30229
_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 0.16619 0.83381 0.25000 1.00000
  Na2 Na 0.83381 0.16619 0.75000 1.00000
  Bi1 Bi 0.62195 0.37805 0.25000 1.00000
  Bi2 Bi 0.37805 0.62195 0.75000 1.00000
  N1 N 0.33250 0.12800 0.78044 1.00000
  N2 N 0.87200 0.66750 0.71956 1.00000
  N3 N 0.66750 0.87200 0.21956 1.00000
  N4 N 0.12800 0.33250 0.28044 1.00000
  O1 O 0.94411 0.33236 0.14719 1.00000
  O2 O 0.66764 0.05589 0.35281 1.00000
  O3 O 0.05589 0.66764 0.85281 1.00000
  O4 O 0.33236 0.94411 0.64719 1.00000
  O5 O 0.24181 0.19100 0.21740 1.00000
  O6 O 0.80900 0.75819 0.28260 1.00000
  O7 O 0.75819 0.80900 0.78260 1.00000
  O8 O 0.19100 0.24181 0.71740 1.00000
  O9 O 0.25074 0.53471 0.38823 1.00000
  O10 O 0.46529 0.74926 0.11177 1.00000
  O11 O 0.74926 0.46529 0.61177 1.00000
  O12 O 0.53471 0.25074 0.88823 1.00000
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