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Na2Cd(RhO3)2

Alexandria ALEX

Alex-ID: agm004580975 · Space group: C2/m (#12)

Basic Information

Formula
Na2Cd(RhO3)2
Alex-ID
agm004580975
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.57
ų
Cell a
5.5642
Å
Cell b
5.5642
Å
Cell c
5.7668
Å
α angle
98.76
°
β angle
98.76
°
γ angle
121.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd(RhO3)2
Na
2.00 · 18.2%
Cd
1.00 · 9.1%
Rh
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-1.3890
eV/atom
Corrected total energy
-63.2928
eV
Raw total energy
-59.0790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
8.5435
Total magnetisation
1.8953
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na5Rh3O8 Na(RhO2)2 Na3Rh3O8 CdO

Computed at

2022-06-24 17:21:45.877025

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: agm004580975).

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 agm004580975
data_agm004580975
_cell_length_a     5.56421
_cell_length_b     5.56421
_cell_length_c     5.76679
_cell_angle_alpha  98.76023
_cell_angle_beta   98.76023
_cell_angle_gamma  121.54311
_cell_volume       144.57139
_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 0.83640 0.16360 0.00000 1.00000
  Na2 Na 0.16360 0.83640 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33539 0.66461 0.50000 1.00000
  Rh2 Rh 0.66461 0.33539 0.50000 1.00000
  O1 O 0.69760 0.69760 0.69831 1.00000
  O2 O 0.05450 0.43291 0.69609 1.00000
  O3 O 0.30240 0.30240 0.30169 1.00000
  O4 O 0.43291 0.05450 0.69609 1.00000
  O5 O 0.94550 0.56709 0.30391 1.00000
  O6 O 0.56709 0.94550 0.30391 1.00000
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