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Rb3Ir(NO2)6

Alexandria ALEX

Alex-ID: agm005248720 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb3Ir(NO2)6
Alex-ID
agm005248720
Elements
4
Sites
22
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
487.46
ų
Cell a
8.8339
Å
Cell b
8.8339
Å
Cell c
8.8339
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ir(NO2)6
Rb
3.00 · 13.6%
Ir
1.00 · 4.5%
N
6.00 · 27.3%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
1.5227
eV/atom
Formation energy
0.2730
eV/atom
Corrected total energy
-112.9710
eV
Raw total energy
-104.5435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
21.3188
Total magnetisation
19.7114
μB

Additional Information

Prototype ID

AB3C6D12_19_spg225

Decomposition

RbNO3 N2O IrO2 N2

Computed at

2023-05-09 03:15:30.678295

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: agm005248720).

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 agm005248720
data_agm005248720
_cell_length_a     8.83386
_cell_length_b     8.83386
_cell_length_c     8.83386
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       487.45772
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.75000 1.00000
  Rb3 Rb 0.25000 0.25000 0.25000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  N1 N 0.84232 0.15768 0.15768 1.00000
  N2 N 0.84232 0.84232 0.15768 1.00000
  N3 N 0.15768 0.84232 0.84232 1.00000
  N4 N 0.15768 0.84232 0.15768 1.00000
  N5 N 0.15768 0.15768 0.84232 1.00000
  N6 N 0.84232 0.15768 0.84232 1.00000
  O1 O 0.00000 0.57250 0.42750 1.00000
  O2 O 0.42750 0.57250 0.00000 1.00000
  O3 O 0.00000 0.57250 0.00000 1.00000
  O4 O 0.57250 0.00000 0.00000 1.00000
  O5 O 0.00000 0.42750 0.00000 1.00000
  O6 O 0.57250 0.42750 0.00000 1.00000
  O7 O 0.00000 0.00000 0.42750 1.00000
  O8 O 0.42750 0.00000 0.00000 1.00000
  O9 O 0.00000 0.42750 0.57250 1.00000
  O10 O 0.42750 0.00000 0.57250 1.00000
  O11 O 0.57250 0.00000 0.42750 1.00000
  O12 O 0.00000 0.00000 0.57250 1.00000
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