Na6NiBi2(RhO4)3

Alexandria ALEX

Alex-ID: agm010853471 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula

Na6NiBi2(RhO4)3

Alex-ID

agm010853471

Elements

Sites

Space group

P2 (#3)

Crystal system

monoclinic

Volume

299.85

Å³

Cell a

9.7554

Cell b

5.6212

Cell c

5.7755

α angle

71.22

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na6NiBi2(RhO4)3

6.00 · 25.0%

1.00 · 4.2%

2.00 · 8.3%

3.00 · 12.5%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0592

eV/atom

Formation energy

-1.4868

eV/atom

Corrected total energy

-138.6970

Raw total energy

-128.1055

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0041

DOS at Fermi level

11.2355

Total magnetisation

2.3754

μB

Additional Information

Prototype ID

AB2C3D6E12_4_spg3

Decomposition

Na4NiRh3O8 NaBiO2

Computed at

2024-05-04 18:29:04.611308

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: agm010853471).

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 agm010853471
data_agm010853471
_cell_length_a     9.75542
_cell_length_b     5.62122
_cell_length_c     5.77555
_cell_angle_alpha  71.21985
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.85402
_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 0.00222 0.50000 0.50000 1.00000
  Na2 Na 0.82918 0.00000 0.50000 1.00000
  Na3 Na 0.17394 0.00000 0.50000 1.00000
  Na4 Na 0.49913 0.00000 0.50000 1.00000
  Na5 Na 0.32693 0.50000 0.50000 1.00000
  Na6 Na 0.66843 0.50000 0.50000 1.00000
  Ni1 Ni 0.33525 0.00000 0.00000 1.00000
  Bi1 Bi 0.00678 0.00000 0.00000 1.00000
  Bi2 Bi 0.49342 0.50000 0.00000 1.00000
  Rh1 Rh 0.16535 0.50000 0.00000 1.00000
  Rh2 Rh 0.83226 0.50000 0.00000 1.00000
  Rh3 Rh 0.66767 0.00000 0.00000 1.00000
  O1 O 0.17707 0.25318 0.78841 1.00000
  O2 O 0.99838 0.29119 0.21162 1.00000
  O3 O 0.99838 0.70881 0.78838 1.00000
  O4 O 0.81896 0.25122 0.79203 1.00000
  O5 O 0.17707 0.74682 0.21159 1.00000
  O6 O 0.81896 0.74878 0.20797 1.00000
  O7 O 0.68242 0.75096 0.79431 1.00000
  O8 O 0.50554 0.78951 0.21309 1.00000
  O9 O 0.50554 0.21049 0.78691 1.00000
  O10 O 0.31734 0.74119 0.78884 1.00000
  O11 O 0.68242 0.24904 0.20569 1.00000
  O12 O 0.31734 0.25881 0.21116 1.00000

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