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Rb2H(NO3)2

Alexandria ALEX

Alex-ID: agm004576972 · Space group: C2/m (#12)

Basic Information

Formula
Rb2H(NO3)2
Alex-ID
agm004576972
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.29
ų
Cell a
5.6363
Å
Cell b
6.1202
Å
Cell c
6.8819
Å
α angle
110.10
°
β angle
90.00
°
γ angle
117.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H(NO3)2
Rb
2.00 · 18.2%
H
1.00 · 9.1%
N
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3150
eV/atom
Formation energy
-1.1538
eV/atom
Corrected total energy
-63.5209
eV
Raw total energy
-59.3072
eV

Electronic Structure

Indirect band gap
2.4840
eV
Direct band gap
2.6674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.9441
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

RbNO3 RbN6 RbH3O2 H2O

Computed at

2022-06-23 20:08:40.641574

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: agm004576972).

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 agm004576972
data_agm004576972
_cell_length_a     5.63625
_cell_length_b     6.12021
_cell_length_c     6.88190
_cell_angle_alpha  110.10437
_cell_angle_beta   90.00000
_cell_angle_gamma  117.41697
_cell_volume       194.28746
_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 0.68774 0.37549 0.21476 1.00000
  Rb2 Rb 0.31226 0.62451 0.78524 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  N1 N 0.99403 0.98807 0.76487 1.00000
  N2 N 0.00597 0.01193 0.23513 1.00000
  O1 O 0.86747 0.73493 0.67150 1.00000
  O2 O 0.13811 0.88566 0.18876 1.00000
  O3 O 0.25246 0.11434 0.81124 1.00000
  O4 O 0.86189 0.11434 0.81124 1.00000
  O5 O 0.74754 0.88566 0.18876 1.00000
  O6 O 0.13253 0.26507 0.32850 1.00000
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