Na2(RhO2)3

Alexandria ALEX

Alex-ID: agm016506964 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na2(RhO2)3

Alex-ID

agm016506964

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

271.69

Å³

Cell a

6.2618

Cell b

6.4532

Cell c

7.1334

α angle

105.06

β angle

102.01

γ angle

90.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2(RhO2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0086

eV/atom

Formation energy

-1.4113

eV/atom

Corrected total energy

-139.9325

Raw total energy

-131.5050

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0025

DOS at Fermi level

13.6111

Total magnetisation

-0.0005

μB

Additional Information

Prototype ID

A2B3C6_889_spg2

Decomposition

Na4(RhO2)5 Na(RhO2)2

Computed at

2025-01-29 01:22:03

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: agm016506964).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm016506964
data_agm016506964
_cell_length_a     6.26178
_cell_length_b     6.45324
_cell_length_c     7.13340
_cell_angle_alpha  105.06405
_cell_angle_beta   102.00774
_cell_angle_gamma  90.37611
_cell_volume       271.69458
_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 0.80653 0.85446 0.85219 1.00000
  Na2 Na 0.19347 0.14554 0.14781 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.83376 0.33317 0.83592 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.16624 0.66683 0.16408 1.00000
  Rh4 Rh 0.33274 0.33453 0.83280 1.00000
  Rh5 Rh 0.66726 0.66547 0.16720 1.00000
  Rh6 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.42844 0.87329 0.20013 1.00000
  O2 O 0.75884 0.21613 0.52984 1.00000
  O3 O 0.59280 0.54960 0.86154 1.00000
  O4 O 0.92545 0.88130 0.19513 1.00000
  O5 O 0.25598 0.21934 0.52036 1.00000
  O6 O 0.57156 0.12671 0.79987 1.00000
  O7 O 0.08867 0.54823 0.85867 1.00000
  O8 O 0.40720 0.45040 0.13846 1.00000
  O9 O 0.74402 0.78066 0.47964 1.00000
  O10 O 0.07455 0.11870 0.80487 1.00000
  O11 O 0.91133 0.45177 0.14133 1.00000
  O12 O 0.24116 0.78387 0.47016 1.00000

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