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Cs2Na(NO3)2

Alexandria ALEX

Alex-ID: agm004572069 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Na(NO3)2
Alex-ID
agm004572069
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.41
ų
Cell a
5.9102
Å
Cell b
5.9237
Å
Cell c
7.2264
Å
α angle
114.10
°
β angle
90.00
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na(NO3)2
Cs
2.00 · 18.2%
Na
1.00 · 9.1%
N
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-1.3819
eV/atom
Corrected total energy
-63.8874
eV
Raw total energy
-59.6737
eV

Electronic Structure

Indirect band gap
0.0533
eV
Direct band gap
0.0814
eV
DOS at Fermi level
3.2700
Total magnetisation
1.0125
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

CsNO3 CsNO2 Na2O

Computed at

2022-06-24 05:47:18.960530

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: agm004572069).

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 agm004572069
data_agm004572069
_cell_length_a     5.91017
_cell_length_b     5.92369
_cell_length_c     7.22637
_cell_angle_alpha  114.09755
_cell_angle_beta   90.00000
_cell_angle_gamma  119.92452
_cell_volume       193.41151
_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
  Cs1 Cs 0.72106 0.44212 0.16549 1.00000
  Cs2 Cs 0.27894 0.55788 0.83451 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  N1 N 0.90904 0.81807 0.72343 1.00000
  N2 N 0.09096 0.18193 0.27657 1.00000
  O1 O 0.78008 0.56016 0.71689 1.00000
  O2 O 0.21966 0.05763 0.28052 1.00000
  O3 O 0.16203 0.94237 0.71948 1.00000
  O4 O 0.78034 0.94237 0.71948 1.00000
  O5 O 0.83797 0.05763 0.28052 1.00000
  O6 O 0.21992 0.43984 0.28311 1.00000
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