Rb(NO3)3

Alexandria ALEX

Alex-ID: agm006013301 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula

Rb(NO3)3

Alex-ID

agm006013301

Elements

Sites

Space group

C222_1 (#20)

Crystal system

orthorhombic

Volume

453.60

Å³

Cell a

8.2482

Cell b

8.2480

Cell c

7.4703

α angle

90.00

β angle

90.00

γ angle

116.81

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb(NO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.2557

eV/atom

Formation energy

-0.7729

eV/atom

Corrected total energy

-158.9935

Raw total energy

-146.3522

Electronic Structure

Indirect band gap

0.3783

Direct band gap

0.3882

DOS at Fermi level

0.8199

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB3C9_367_spg20

Decomposition

RbNO4 RbO12 NO2

Computed at

2023-08-10 07:30:51.407034

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: agm006013301).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006013301
data_agm006013301
_cell_length_a     8.24819
_cell_length_b     8.24798
_cell_length_c     7.47033
_cell_angle_alpha  90.00023
_cell_angle_beta   89.99973
_cell_angle_gamma  116.80507
_cell_volume       453.60346
_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
  Rb1 Rb 0.70242 0.70241 0.00000 1.00000
  Rb2 Rb 0.29758 0.29759 0.50000 1.00000
  N1 N 0.21786 0.77399 0.07865 1.00000
  N2 N 0.78214 0.22601 0.57864 1.00000
  N3 N 0.77400 0.21786 0.92135 1.00000
  N4 N 0.22600 0.78214 0.42135 1.00000
  N5 N 0.27772 0.27772 0.00000 1.00000
  N6 N 0.72228 0.72228 0.50000 1.00000
  O1 O 0.24417 0.14084 0.88309 1.00000
  O2 O 0.75583 0.85916 0.38309 1.00000
  O3 O 0.14085 0.24418 0.11691 1.00000
  O4 O 0.85915 0.75583 0.61691 1.00000
  O5 O 0.31016 0.41777 0.88628 1.00000
  O6 O 0.68984 0.58223 0.38628 1.00000
  O7 O 0.41777 0.31016 0.11372 1.00000
  O8 O 0.58223 0.68984 0.61372 1.00000
  O9 O 0.22447 0.63565 0.41783 1.00000
  O10 O 0.77553 0.36435 0.91783 1.00000
  O11 O 0.63565 0.22447 0.58217 1.00000
  O12 O 0.36434 0.77553 0.08217 1.00000
  O13 O 0.25971 0.89523 0.53607 1.00000
  O14 O 0.74029 0.10477 0.03607 1.00000
  O15 O 0.89522 0.25971 0.46393 1.00000
  O16 O 0.10478 0.74029 0.96393 1.00000
  O17 O 0.16174 0.83826 0.25000 1.00000
  O18 O 0.83825 0.16174 0.75000 1.00000

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