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Rb4(NO4)3

Alexandria ALEX

Alex-ID: agm003376928 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Rb4(NO4)3
Alex-ID
agm003376928
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
386.23
ų
Cell a
7.9465
Å
Cell b
7.9465
Å
Cell c
7.9465
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4(NO4)3
Rb
4.00 · 21.1%
N
3.00 · 15.8%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
1.0623
eV/atom
Formation energy
-0.3702
eV/atom
Corrected total energy
-94.2598
eV
Raw total energy
-85.8323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4999
Total magnetisation
1.0649
μB

Additional Information

Prototype ID

A3B4C12_68_spg204

Decomposition

Rb2O3 RbNO3 RbO4

Computed at

2022-02-09 00:53:19.681812

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: agm003376928).

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 agm003376928
data_agm003376928
_cell_length_a     7.94648
_cell_length_b     7.94648
_cell_length_c     7.94648
_cell_angle_alpha  109.47486
_cell_angle_beta   109.47486
_cell_angle_gamma  109.47486
_cell_volume       386.22769
_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 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.00000 0.50000 0.50000 1.00000
  O1 O 0.61075 0.50010 0.88935 1.00000
  O2 O 0.38925 0.49990 0.11065 1.00000
  O3 O 0.38928 0.27858 0.88938 1.00000
  O4 O 0.50010 0.88935 0.61075 1.00000
  O5 O 0.88938 0.38928 0.27858 1.00000
  O6 O 0.11065 0.38925 0.49990 1.00000
  O7 O 0.27858 0.88938 0.38928 1.00000
  O8 O 0.11062 0.61072 0.72142 1.00000
  O9 O 0.61072 0.72142 0.11062 1.00000
  O10 O 0.49990 0.11065 0.38925 1.00000
  O11 O 0.88935 0.61075 0.50010 1.00000
  O12 O 0.72142 0.11062 0.61072 1.00000
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