Na4NiRh2O7

Alexandria ALEX

Alex-ID: agm020089095 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4NiRh2O7

Alex-ID

agm020089095

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

314.95

Å³

Cell a

7.1289

Cell b

7.1362

Cell c

7.1464

α angle

70.86

β angle

71.05

γ angle

71.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4NiRh2O7

8.00 · 28.6%

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

Energy & Stability

Energy above hull

0.0176

eV/atom

Formation energy

-1.4622

eV/atom

Corrected total energy

-161.8837

Raw total energy

-147.7236

Electronic Structure

Indirect band gap

0.0010

Direct band gap

0.0349

DOS at Fermi level

14.9403

Total magnetisation

7.3459

μB

Additional Information

Prototype ID

AB2C4D7_54_spg1

Decomposition

Na2RhO3 Na2NiRhO4

Computed at

2024-11-13 04:11:21.728702

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: agm020089095).

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 agm020089095
data_agm020089095
_cell_length_a     7.12894
_cell_length_b     7.13623
_cell_length_c     7.14645
_cell_angle_alpha  70.86212
_cell_angle_beta   71.04763
_cell_angle_gamma  71.00862
_cell_volume       314.94915
_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 0.64114 0.78984 0.07804 1.00000
  Na2 Na 0.07693 0.64753 0.77326 1.00000
  Na3 Na 0.51036 0.50170 0.50258 1.00000
  Na4 Na 0.20115 0.93221 0.35593 1.00000
  Na5 Na 0.78202 0.05743 0.65054 1.00000
  Na6 Na 0.35505 0.20809 0.92868 1.00000
  Na7 Na 0.93197 0.36593 0.20800 1.00000
  Na8 Na 0.85635 0.71753 0.42747 1.00000
  Ni1 Ni 0.00100 0.99756 0.99919 1.00000
  Ni2 Ni 0.42556 0.85758 0.71750 1.00000
  Rh1 Rh 0.28126 0.57672 0.13991 1.00000
  Rh2 Rh 0.71621 0.42999 0.85498 1.00000
  Rh3 Rh 0.14435 0.28151 0.57393 1.00000
  Rh4 Rh 0.57488 0.13667 0.28850 1.00000
  O1 O 0.00131 0.68572 0.09836 1.00000
  O2 O 0.41109 0.54414 0.84359 1.00000
  O3 O 0.84049 0.38096 0.57446 1.00000
  O4 O 0.52614 0.85996 0.40269 1.00000
  O5 O 0.11922 0.98784 0.69093 1.00000
  O6 O 0.68869 0.12879 0.98357 1.00000
  O7 O 0.27052 0.26753 0.26829 1.00000
  O8 O 0.30375 0.87231 0.02732 1.00000
  O9 O 0.72614 0.72110 0.76463 1.00000
  O10 O 0.19305 0.57107 0.43887 1.00000
  O11 O 0.86475 0.05356 0.29540 1.00000
  O12 O 0.44803 0.16785 0.58655 1.00000
  O13 O 0.02047 0.31387 0.86733 1.00000
  O14 O 0.58813 0.44504 0.15950 1.00000

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