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Na3RhO2

Alexandria ALEX

Alex-ID: agm012316640 · Space group: Pnnm (#58)

Basic Information

Formula
Na3RhO2
Alex-ID
agm012316640
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
195.16
ų
Cell a
3.5627
Å
Cell b
5.3373
Å
Cell c
10.2634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3RhO2
Na
6.00 · 50.0%
Rh
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-1.1613
eV/atom
Corrected total energy
-56.3851
eV
Raw total energy
-53.5760
eV

Electronic Structure

Indirect band gap
0.0960
eV
Direct band gap
0.1788
eV
DOS at Fermi level
3.8088
Total magnetisation
4.0177
μB

Additional Information

Prototype ID

AB2C3_18_spg58

Decomposition

Na5Rh3O8 Na2O Rh

Computed at

2024-07-12 12:01:10.146334

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: agm012316640).

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 agm012316640
data_agm012316640
_cell_length_a     3.56270
_cell_length_b     5.33731
_cell_length_c     10.26336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.16027
_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 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.61109 0.73695 1.00000
  Na4 Na 0.50000 0.11109 0.76305 1.00000
  Na5 Na 0.00000 0.38891 0.26305 1.00000
  Na6 Na 0.50000 0.88891 0.23695 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.27764 0.87797 1.00000
  O2 O 0.00000 0.72236 0.12203 1.00000
  O3 O 0.50000 0.22236 0.37797 1.00000
  O4 O 0.50000 0.77764 0.62203 1.00000
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