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RbNO3

Alexandria ALEX

Alex-ID: agm017353061 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbNO3
Alex-ID
agm017353061
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
391.29
ų
Cell a
7.4216
Å
Cell b
7.4216
Å
Cell c
7.7597
Å
α angle
76.28
°
β angle
103.72
°
γ angle
80.04
°

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
0.0016
eV/atom
Formation energy
-1.4950
eV/atom
Corrected total energy
-125.0779
eV
Raw total energy
-116.6504
eV

Electronic Structure

Indirect band gap
2.9973
eV
Direct band gap
2.9973
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_438_spg15

Decomposition

RbNO3

Computed at

2025-01-21 07:11:47

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: agm017353061).

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 agm017353061
data_agm017353061
_cell_length_a     7.42155
_cell_length_b     7.42155
_cell_length_c     7.75972
_cell_angle_alpha  76.28155
_cell_angle_beta   103.71845
_cell_angle_gamma  80.04182
_cell_volume       391.29120
_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 0.14047 0.14047 0.75000 1.00000
  Rb2 Rb 0.85953 0.85953 0.25000 1.00000
  Rb3 Rb 0.60376 0.60376 0.75000 1.00000
  Rb4 Rb 0.39624 0.39624 0.25000 1.00000
  N1 N 0.87391 0.37475 0.28694 1.00000
  N2 N 0.37475 0.87391 0.21306 1.00000
  N3 N 0.12609 0.62525 0.71306 1.00000
  N4 N 0.62525 0.12609 0.78694 1.00000
  O1 O 0.59992 0.96030 0.84447 1.00000
  O2 O 0.96030 0.59992 0.65553 1.00000
  O3 O 0.40008 0.03970 0.15553 1.00000
  O4 O 0.03970 0.40008 0.34447 1.00000
  O5 O 0.77599 0.16840 0.86640 1.00000
  O6 O 0.16840 0.77599 0.63360 1.00000
  O7 O 0.22401 0.83160 0.13360 1.00000
  O8 O 0.83160 0.22401 0.36640 1.00000
  O9 O 0.49822 0.25118 0.65212 1.00000
  O10 O 0.25118 0.49822 0.84788 1.00000
  O11 O 0.50178 0.74882 0.34788 1.00000
  O12 O 0.74882 0.50178 0.15212 1.00000
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