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Rh(N2O3)3

Alexandria ALEX

Alex-ID: agm005247374 · Space group: P31m (#157)

Basic Information

Formula
Rh(N2O3)3
Alex-ID
agm005247374
Elements
3
Sites
16
Space group
P31m (#157)
Crystal system
trigonal
Volume
250.68
ų
Cell a
7.6352
Å
Cell b
7.6352
Å
Cell c
4.9653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh(N2O3)3
Rh
1.00 · 6.3%
N
6.00 · 37.5%
O
9.00 · 56.3%

Energy & Stability

Energy above hull
0.7582
eV/atom
Formation energy
-0.0124
eV/atom
Corrected total energy
-99.8879
eV
Raw total energy
-93.5673
eV

Electronic Structure

Indirect band gap
0.1896
eV
Direct band gap
0.2722
eV
DOS at Fermi level
2.9653
Total magnetisation
2.9036
μB

Additional Information

Prototype ID

AB6C9_13_spg157

Decomposition

N2O NO2 RhO2

Computed at

2023-05-07 08:23:10.160256

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: agm005247374).

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 agm005247374
data_agm005247374
_cell_length_a     7.63519
_cell_length_b     7.63519
_cell_length_c     4.96528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       250.67683
_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 0.46349 1.00000
  N1 N 0.63010 0.63010 0.30687 1.00000
  N2 N 0.00000 0.36990 0.30687 1.00000
  N3 N 0.36990 0.00000 0.30687 1.00000
  N4 N 0.00000 0.79057 0.63292 1.00000
  N5 N 0.79057 0.00000 0.63292 1.00000
  N6 N 0.20943 0.20943 0.63292 1.00000
  O1 O 0.78125 0.78125 0.17885 1.00000
  O2 O 0.00000 0.21875 0.17885 1.00000
  O3 O 0.21875 0.00000 0.17885 1.00000
  O4 O 0.63117 0.63117 0.56339 1.00000
  O5 O 0.00000 0.36883 0.56339 1.00000
  O6 O 0.36883 0.00000 0.56339 1.00000
  O7 O 0.49393 0.49393 0.17505 1.00000
  O8 O 0.00000 0.50607 0.17505 1.00000
  O9 O 0.50607 0.00000 0.17505 1.00000
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