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RbNO3

Alexandria ALEX

Alex-ID: agm045731147 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
RbNO3
Alex-ID
agm045731147
Elements
3
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
415.07
ų
Cell a
7.6099
Å
Cell b
7.6099
Å
Cell c
7.6099
Å
α angle
100.55
°
β angle
100.55
°
γ angle
100.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNO3
Rb
4.00 · 20.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.4840
eV/atom
Corrected total energy
-124.8595
eV
Raw total energy
-116.4321
eV

Electronic Structure

Indirect band gap
2.9923
eV
Direct band gap
3.0945
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1654
μB

Additional Information

Prototype ID

ABC3_135_spg2

Decomposition

RbNO3

Computed at

2024-12-11 04:35:38

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: agm045731147).

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 agm045731147
data_agm045731147
_cell_length_a     7.60989
_cell_length_b     7.60989
_cell_length_c     7.60989
_cell_angle_alpha  100.55299
_cell_angle_beta   100.55299
_cell_angle_gamma  100.55299
_cell_volume       415.06769
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.49585 0.50415 0.00000 1.00000
  Rb3 Rb 0.00000 0.49585 0.50415 1.00000
  Rb4 Rb 0.50415 0.00000 0.49585 1.00000
  N1 N 0.00697 0.99303 0.50000 1.00000
  N2 N 0.50000 0.00697 0.99303 1.00000
  N3 N 0.99303 0.50000 0.00697 1.00000
  N4 N 0.50000 0.50000 0.50000 1.00000
  O1 O 0.39156 0.50000 0.60844 1.00000
  O2 O 0.50000 0.89867 0.10133 1.00000
  O3 O 0.89867 0.10133 0.50000 1.00000
  O4 O 0.10133 0.50000 0.89867 1.00000
  O5 O 0.99157 0.39025 0.11422 1.00000
  O6 O 0.39025 0.11422 0.99157 1.00000
  O7 O 0.11422 0.99157 0.39025 1.00000
  O8 O 0.88578 0.60975 0.00843 1.00000
  O9 O 0.60975 0.00843 0.88578 1.00000
  O10 O 0.00843 0.88578 0.60975 1.00000
  O11 O 0.50000 0.60844 0.39156 1.00000
  O12 O 0.60844 0.39156 0.50000 1.00000
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