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Rh(NO2)6

Alexandria ALEX

Alex-ID: agm006116324 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rh(NO2)6
Alex-ID
agm006116324
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
297.59
ų
Cell a
7.3051
Å
Cell b
7.2784
Å
Cell c
7.2976
Å
α angle
109.19
°
β angle
109.99
°
γ angle
109.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh(NO2)6
Rh
1.00 · 5.3%
N
6.00 · 31.6%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
-0.6650
eV/atom
Corrected total energy
-127.1990
eV
Raw total energy
-118.7715
eV

Electronic Structure

Indirect band gap
0.3269
eV
Direct band gap
0.3568
eV
DOS at Fermi level
0.4244
Total magnetisation
3.1917
μB

Additional Information

Prototype ID

AB6C12_272_spg148

Decomposition

N2O NO2 RhO2

Computed at

2023-08-26 10:49:44.349989

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: agm006116324).

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 agm006116324
data_agm006116324
_cell_length_a     7.30514
_cell_length_b     7.27838
_cell_length_c     7.29762
_cell_angle_alpha  109.18877
_cell_angle_beta   109.99276
_cell_angle_gamma  109.52729
_cell_volume       297.58760
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  N1 N 0.08671 0.24115 0.47199 1.00000
  N2 N 0.75779 0.52577 0.91145 1.00000
  N3 N 0.52460 0.90929 0.75645 1.00000
  N4 N 0.91329 0.75885 0.52801 1.00000
  N5 N 0.24221 0.47423 0.08855 1.00000
  N6 N 0.47540 0.09071 0.24355 1.00000
  O1 O 0.25016 0.22322 0.55370 1.00000
  O2 O 0.22853 0.55368 0.25419 1.00000
  O3 O 0.55338 0.25188 0.22143 1.00000
  O4 O 0.74984 0.77678 0.44630 1.00000
  O5 O 0.77147 0.44632 0.74581 1.00000
  O6 O 0.44662 0.74812 0.77857 1.00000
  O7 O 0.17493 0.26940 0.96768 1.00000
  O8 O 0.03206 0.82328 0.73313 1.00000
  O9 O 0.72870 0.02794 0.81906 1.00000
  O10 O 0.82507 0.73060 0.03232 1.00000
  O11 O 0.96794 0.17672 0.26687 1.00000
  O12 O 0.27130 0.97206 0.18094 1.00000
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