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Na3NiRh3O8

Alexandria ALEX

Alex-ID: agm047263384 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na3NiRh3O8
Alex-ID
agm047263384
Elements
4
Sites
45
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
530.30
ų
Cell a
6.1876
Å
Cell b
6.1876
Å
Cell c
15.9785
Å
α angle
89.99
°
β angle
90.01
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3NiRh3O8
Na
9.00 · 20.0%
Ni
3.00 · 6.7%
Rh
9.00 · 20.0%
O
24.00 · 53.3%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.3899
eV/atom
Corrected total energy
-276.9287
eV
Raw total energy
-253.5818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
18.0013
Total magnetisation
-0.2064
μB

Additional Information

Prototype ID

AB3C3D8_13_spg2

Decomposition

Na(RhO2)2 Na2NiRhO4

Computed at

2025-01-30 02:45:36

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: agm047263384).

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 agm047263384
data_agm047263384
_cell_length_a     6.18758
_cell_length_b     6.18758
_cell_length_c     15.97850
_cell_angle_alpha  89.99276
_cell_angle_beta   90.00724
_cell_angle_gamma  119.90429
_cell_volume       530.30484
_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 0.00000 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.33389 0.16724 0.66667 1.00000
  Na5 Na 0.83321 0.16679 0.66662 1.00000
  Na6 Na 0.83276 0.66611 0.66667 1.00000
  Na7 Na 0.16724 0.33389 0.33333 1.00000
  Na8 Na 0.66611 0.83276 0.33333 1.00000
  Na9 Na 0.16679 0.83321 0.33338 1.00000
  Ni1 Ni 0.66636 0.33364 0.83654 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.33364 0.66636 0.16346 1.00000
  Rh1 Rh 0.16839 0.33411 0.83231 1.00000
  Rh2 Rh 0.66589 0.83161 0.83231 1.00000
  Rh3 Rh 0.16815 0.83185 0.83013 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
  Rh5 Rh 0.00000 0.50000 0.50000 1.00000
  Rh6 Rh 0.50000 0.00000 0.50000 1.00000
  Rh7 Rh 0.33411 0.16839 0.16769 1.00000
  Rh8 Rh 0.83185 0.16815 0.16987 1.00000
  Rh9 Rh 0.83161 0.66589 0.16769 1.00000
  O1 O 0.66786 0.33214 0.10295 1.00000
  O2 O 0.15587 0.32170 0.10375 1.00000
  O3 O 0.16231 0.83769 0.10034 1.00000
  O4 O 0.67830 0.84413 0.10375 1.00000
  O5 O 0.84413 0.67830 0.89625 1.00000
  O6 O 0.32170 0.15587 0.89625 1.00000
  O7 O 0.83769 0.16231 0.89966 1.00000
  O8 O 0.33214 0.66786 0.89705 1.00000
  O9 O 0.49955 0.50045 0.76988 1.00000
  O10 O 0.00162 0.49744 0.76939 1.00000
  O11 O 0.99903 0.00097 0.76453 1.00000
  O12 O 0.50256 0.99838 0.76939 1.00000
  O13 O 0.16901 0.33765 0.56333 1.00000
  O14 O 0.66675 0.33325 0.56710 1.00000
  O15 O 0.66235 0.83099 0.56333 1.00000
  O16 O 0.16889 0.83111 0.56336 1.00000
  O17 O 0.33325 0.66675 0.43290 1.00000
  O18 O 0.83111 0.16889 0.43664 1.00000
  O19 O 0.33765 0.16901 0.43667 1.00000
  O20 O 0.83099 0.66235 0.43667 1.00000
  O21 O 0.99838 0.50256 0.23061 1.00000
  O22 O 0.50045 0.49955 0.23012 1.00000
  O23 O 0.49744 0.00162 0.23061 1.00000
  O24 O 0.00097 0.99903 0.23547 1.00000
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