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Na3(RhO2)2

Alexandria ALEX

Alex-ID: agm005674628 · Space group: C2/m (#12)

Basic Information

Formula
Na3(RhO2)2
Alex-ID
agm005674628
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.94
ų
Cell a
2.9256
Å
Cell b
5.6370
Å
Cell c
8.7777
Å
α angle
106.06
°
β angle
90.00
°
γ angle
105.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(RhO2)2
Na
3.00 · 33.3%
Rh
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-1.2715
eV/atom
Corrected total energy
-49.9365
eV
Raw total energy
-47.1273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
3.2710
Total magnetisation
3.0383
μB

Additional Information

Prototype ID

A2B3C4_484_spg12

Decomposition

Na5Rh3O8 Na2O Rh

Computed at

2023-06-27 21:11:56.637179

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: agm005674628).

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 agm005674628
data_agm005674628
_cell_length_a     2.92559
_cell_length_b     5.63698
_cell_length_c     8.77767
_cell_angle_alpha  106.05764
_cell_angle_beta   90.00000
_cell_angle_gamma  105.04039
_cell_volume       133.94144
_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 0.42287 0.84574 0.60201 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.57713 0.15426 0.39799 1.00000
  Rh1 Rh 0.27177 0.54354 0.24961 1.00000
  Rh2 Rh 0.72823 0.45646 0.75039 1.00000
  O1 O 0.64365 0.28730 0.16629 1.00000
  O2 O 0.10258 0.20516 0.65394 1.00000
  O3 O 0.89742 0.79484 0.34606 1.00000
  O4 O 0.35635 0.71270 0.83371 1.00000
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