Navigation

HEAS Data Platform · Materials Science Database

Na5Ni(RhO4)2

Alexandria ALEX

Alex-ID: agm020278910 · Space group: C2 (#5)

Basic Information

Formula
Na5Ni(RhO4)2
Alex-ID
agm020278910
Elements
4
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
181.60
ų
Cell a
6.4529
Å
Cell b
6.4529
Å
Cell c
5.4206
Å
α angle
73.05
°
β angle
106.95
°
γ angle
121.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Ni(RhO4)2
Na
5.00 · 31.3%
Ni
1.00 · 6.3%
Rh
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.4728
eV/atom
Corrected total energy
-90.3127
eV
Raw total energy
-82.5304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
10.7850
Total magnetisation
3.0826
μB

Additional Information

Prototype ID

AB2C5D8_53_spg5

Decomposition

Na2RhO3 Na3Ni2RhO6 Na3RhO4

Computed at

2025-01-01 01:25:27

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: agm020278910).

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 agm020278910
data_agm020278910
_cell_length_a     6.45291
_cell_length_b     6.45291
_cell_length_c     5.42058
_cell_angle_alpha  73.05066
_cell_angle_beta   106.94934
_cell_angle_gamma  121.38465
_cell_volume       181.60193
_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 0.75522 0.24800 0.50405 1.00000
  Na2 Na 0.00148 0.49442 0.02220 1.00000
  Na3 Na 0.24800 0.75522 0.49595 1.00000
  Na4 Na 0.49442 0.00148 0.97780 1.00000
  Na5 Na 0.24704 0.24704 0.50000 1.00000
  Ni1 Ni 0.00044 0.00044 0.00000 1.00000
  Rh1 Rh 0.49347 0.49347 0.00000 1.00000
  Rh2 Rh 0.75482 0.75482 0.50000 1.00000
  O1 O 0.07346 0.86876 0.74565 1.00000
  O2 O 0.36982 0.15420 0.20378 1.00000
  O3 O 0.62515 0.42796 0.75425 1.00000
  O4 O 0.84433 0.64142 0.24184 1.00000
  O5 O 0.42796 0.62515 0.24575 1.00000
  O6 O 0.64142 0.84433 0.75816 1.00000
  O7 O 0.86876 0.07346 0.25435 1.00000
  O8 O 0.15420 0.36982 0.79622 1.00000
Get direct link