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RbNO4

Alexandria ALEX

Alex-ID: agm005889752 · Space group: P-1 (#2)

Basic Information

Formula
RbNO4
Alex-ID
agm005889752
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.31
ų
Cell a
8.8713
Å
Cell b
5.8705
Å
Cell c
6.4425
Å
α angle
122.65
°
β angle
119.33
°
γ angle
58.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNO4
Rb
2.00 · 16.7%
N
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3400
eV/atom
Corrected total energy
-73.5854
eV
Raw total energy
-67.9671
eV

Electronic Structure

Indirect band gap
1.0868
eV
Direct band gap
1.0907
eV
DOS at Fermi level
-0.0483
Total magnetisation
2.0775
μB

Additional Information

Prototype ID

ABC4_3195_spg2

Decomposition

RbNO4

Computed at

2023-07-31 00:52:53.456301

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: agm005889752).

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 agm005889752
data_agm005889752
_cell_length_a     8.87128
_cell_length_b     5.87046
_cell_length_c     6.44248
_cell_angle_alpha  122.65340
_cell_angle_beta   119.33058
_cell_angle_gamma  58.37959
_cell_volume       230.30808
_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 0.25726 0.14267 0.66402 1.00000
  Rb2 Rb 0.74274 0.85733 0.33598 1.00000
  N1 N 0.27544 0.42929 0.32205 1.00000
  N2 N 0.72456 0.57071 0.67795 1.00000
  O1 O 0.02984 0.92863 0.90609 1.00000
  O2 O 0.69229 0.46253 0.77054 1.00000
  O3 O 0.17334 0.59328 0.47262 1.00000
  O4 O 0.82666 0.40672 0.52738 1.00000
  O5 O 0.65603 0.84171 0.73460 1.00000
  O6 O 0.30771 0.53747 0.22946 1.00000
  O7 O 0.34397 0.15829 0.26540 1.00000
  O8 O 0.97016 0.07137 0.09391 1.00000
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