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CsNaRhO3

Alexandria ALEX

Alex-ID: agm005028552 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CsNaRhO3
Alex-ID
agm005028552
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
200.82
ų
Cell a
6.0253
Å
Cell b
6.0230
Å
Cell c
6.3002
Å
α angle
118.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaRhO3
Cs
2.00 · 16.7%
Na
2.00 · 16.7%
Rh
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
-1.3777
eV/atom
Corrected total energy
-65.3357
eV
Raw total energy
-61.1219
eV

Electronic Structure

Indirect band gap
0.0041
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.7649
Total magnetisation
2.0574
μB

Additional Information

Prototype ID

ABCD3_528_spg63

Decomposition

Na5Rh3O8 Cs3RhO4 Cs4(RhO2)7 Cs4(RhO2)3

Computed at

2022-07-09 14:32:59.035644

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: agm005028552).

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 agm005028552
data_agm005028552
_cell_length_a     6.02526
_cell_length_b     6.02296
_cell_length_c     6.30023
_cell_angle_alpha  118.55451
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.82409
_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
  Cs1 Cs 0.75000 0.27456 0.54912 1.00000
  Cs2 Cs 0.25000 0.72544 0.45088 1.00000
  Na1 Na 0.25000 0.41929 0.83858 1.00000
  Na2 Na 0.75000 0.58071 0.16142 1.00000
  Rh1 Rh 0.25000 0.03101 0.06202 1.00000
  Rh2 Rh 0.75000 0.96899 0.93798 1.00000
  O1 O 0.25000 0.20414 0.40827 1.00000
  O2 O 0.00000 0.21865 1.00000 1.00000
  O3 O 0.50000 0.78135 0.00000 1.00000
  O4 O 0.50000 0.21865 1.00000 1.00000
  O5 O 0.00000 0.78135 0.00000 1.00000
  O6 O 0.75000 0.79586 0.59173 1.00000
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