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NaRh(N2O3)4

Alexandria ALEX

Alex-ID: agm005254716 · Space group: Fm-3 (#202)

Alexandria Database API

Basic Information

Formula
NaRh(N2O3)4
Alex-ID
agm005254716
Elements
4
Sites
22
Space group
Fm-3 (#202)
Crystal system
cubic
Volume
305.86
ų
Cell a
7.5628
Å
Cell b
7.5628
Å
Cell c
7.5628
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaRh(N2O3)4
Na
1.00 · 4.5%
Rh
1.00 · 4.5%
N
8.00 · 36.4%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.5266
eV/atom
Formation energy
-0.3641
eV/atom
Corrected total energy
-139.7998
eV
Raw total energy
-131.3723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0043
Total magnetisation
8.1014
μB

Additional Information

Prototype ID

ABC8D12_1_spg202

Decomposition

NaNO3 N2O RhO2 NO2

Computed at

2023-05-09 03:08:33.685356

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: agm005254716).

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 agm005254716
data_agm005254716
_cell_length_a     7.56276
_cell_length_b     7.56276
_cell_length_c     7.56276
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       305.86264
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  N1 N 0.19872 0.19872 0.80128 1.00000
  N2 N 0.19872 0.80128 0.19872 1.00000
  N3 N 0.80128 0.19872 0.19872 1.00000
  N4 N 0.80128 0.80128 0.19872 1.00000
  N5 N 0.80128 0.19872 0.80128 1.00000
  N6 N 0.19872 0.80128 0.80128 1.00000
  N7 N 0.25000 0.25000 0.25000 1.00000
  N8 N 0.75000 0.75000 0.75000 1.00000
  O1 O 0.35424 0.14958 0.85042 1.00000
  O2 O 0.14958 0.85042 0.35424 1.00000
  O3 O 0.85042 0.35424 0.14958 1.00000
  O4 O 0.64576 0.85042 0.14958 1.00000
  O5 O 0.85042 0.14958 0.64576 1.00000
  O6 O 0.14958 0.64576 0.85042 1.00000
  O7 O 0.85042 0.64576 0.35424 1.00000
  O8 O 0.35424 0.64576 0.14958 1.00000
  O9 O 0.14958 0.35424 0.64576 1.00000
  O10 O 0.64576 0.35424 0.85042 1.00000
  O11 O 0.64576 0.14958 0.35424 1.00000
  O12 O 0.35424 0.85042 0.64576 1.00000
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