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Na4NiRh2O7

Alexandria ALEX

Alex-ID: agm020077286 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na4NiRh2O7
Alex-ID
agm020077286
Elements
4
Sites
28
Space group
C2 (#5)
Crystal system
monoclinic
Volume
316.72
ų
Cell a
11.3243
Å
Cell b
11.3243
Å
Cell c
5.6099
Å
α angle
85.54
°
β angle
85.54
°
γ angle
152.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4NiRh2O7
Na
8.00 · 28.6%
Ni
2.00 · 7.1%
Rh
4.00 · 14.3%
O
14.00 · 50.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-1.4551
eV/atom
Corrected total energy
-161.6840
eV
Raw total energy
-147.5239
eV

Electronic Structure

Indirect band gap
0.0109
eV
Direct band gap
0.0284
eV
DOS at Fermi level
10.1681
Total magnetisation
8.0717
μB

Additional Information

Prototype ID

AB2C4D7_11_spg5

Decomposition

Na2RhO3 Na2NiRhO4

Computed at

2024-11-08 13:38:02.799800

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: agm020077286).

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 agm020077286
data_agm020077286
_cell_length_a     11.32434
_cell_length_b     11.32434
_cell_length_c     5.60985
_cell_angle_alpha  85.53612
_cell_angle_beta   85.53612
_cell_angle_gamma  152.25982
_cell_volume       316.71863
_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 0.92542 0.07458 0.50000 1.00000
  Na2 Na 0.35803 0.64197 0.50000 1.00000
  Na3 Na 0.78361 0.21639 0.50000 1.00000
  Na4 Na 0.21719 0.78281 0.50000 1.00000
  Na5 Na 0.64303 0.35697 0.50000 1.00000
  Na6 Na 0.07089 0.92911 0.50000 1.00000
  Na7 Na 0.50164 0.49836 0.50000 1.00000
  Na8 Na 0.57137 0.42863 0.00000 1.00000
  Ni1 Ni 0.00131 0.99869 0.00000 1.00000
  Ni2 Ni 0.71351 0.28649 0.00000 1.00000
  Rh1 Rh 0.43016 0.56984 0.00000 1.00000
  Rh2 Rh 0.85737 0.14263 0.00000 1.00000
  Rh3 Rh 0.28483 0.71517 0.00000 1.00000
  Rh4 Rh 0.14172 0.85828 0.00000 1.00000
  O1 O 0.68647 0.83399 0.19831 1.00000
  O2 O 0.12586 0.41239 0.19492 1.00000
  O3 O 0.55121 0.97373 0.19708 1.00000
  O4 O 0.98704 0.55741 0.20157 1.00000
  O5 O 0.38277 0.08424 0.20566 1.00000
  O6 O 0.86892 0.71987 0.21329 1.00000
  O7 O 0.24986 0.27059 0.21250 1.00000
  O8 O 0.16601 0.31353 0.80169 1.00000
  O9 O 0.58761 0.87414 0.80508 1.00000
  O10 O 0.02627 0.44879 0.80292 1.00000
  O11 O 0.44259 0.01296 0.79843 1.00000
  O12 O 0.91576 0.61723 0.79434 1.00000
  O13 O 0.28013 0.13108 0.78671 1.00000
  O14 O 0.72941 0.75014 0.78750 1.00000
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