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Na4Ni3(RhO4)3

Alexandria ALEX

Alex-ID: agm016429653 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na4Ni3(RhO4)3
Alex-ID
agm016429653
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
263.67
ų
Cell a
6.1113
Å
Cell b
6.5297
Å
Cell c
7.0701
Å
α angle
107.32
°
β angle
100.73
°
γ angle
91.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ni3(RhO4)3
Na
4.00 · 18.2%
Ni
3.00 · 13.6%
Rh
3.00 · 13.6%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.3132
eV/atom
Corrected total energy
-133.0716
eV
Raw total energy
-118.1521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
8.1593
Total magnetisation
0.9318
μB

Additional Information

Prototype ID

A3B3C4D12_16_spg2

Decomposition

Na3Ni2RhO6 Na3Rh3O8 NaO4 NiO

Computed at

2025-01-15 06:30:43

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: agm016429653).

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 agm016429653
data_agm016429653
_cell_length_a     6.11129
_cell_length_b     6.52974
_cell_length_c     7.07005
_cell_angle_alpha  107.31847
_cell_angle_beta   100.72648
_cell_angle_gamma  91.40039
_cell_volume       263.67393
_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 0.30651 0.35203 0.85424 1.00000
  Na2 Na 0.69349 0.64797 0.14576 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.83316 0.83429 0.83261 1.00000
  Ni2 Ni 0.16684 0.16571 0.16739 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.33270 0.83289 0.83605 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Rh3 Rh 0.66730 0.16711 0.16395 1.00000
  O1 O 0.92161 0.38506 0.19735 1.00000
  O2 O 0.24865 0.72668 0.53033 1.00000
  O3 O 0.10140 0.04254 0.85975 1.00000
  O4 O 0.43637 0.37464 0.19320 1.00000
  O5 O 0.76235 0.71282 0.51935 1.00000
  O6 O 0.07839 0.61494 0.80265 1.00000
  O7 O 0.57786 0.05855 0.85699 1.00000
  O8 O 0.89860 0.95746 0.14025 1.00000
  O9 O 0.23765 0.28718 0.48065 1.00000
  O10 O 0.56363 0.62536 0.80680 1.00000
  O11 O 0.42214 0.94145 0.14301 1.00000
  O12 O 0.75135 0.27332 0.46967 1.00000
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