Li4NiRh2O7

Alexandria ALEX

Alex-ID: agm020078038 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4NiRh2O7

Alex-ID

agm020078038

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

265.19

Å³

Cell a

5.2220

Cell b

6.6474

Cell c

7.9232

α angle

84.07

β angle

77.19

γ angle

82.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4NiRh2O7

8.00 · 28.6%

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

Energy & Stability

Energy above hull

0.0236

eV/atom

Formation energy

-1.6093

eV/atom

Corrected total energy

-170.7587

Raw total energy

-156.5986

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0162

DOS at Fermi level

14.8360

Total magnetisation

7.7019

μB

Additional Information

Prototype ID

AB2C4D7_101_spg1

Decomposition

Li2NiRhO4 Li2RhO3

Computed at

2025-02-05 13:07:39

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: agm020078038).

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 agm020078038
data_agm020078038
_cell_length_a     5.22196
_cell_length_b     6.64738
_cell_length_c     7.92322
_cell_angle_alpha  84.06532
_cell_angle_beta   77.19066
_cell_angle_gamma  82.65326
_cell_volume       265.18539
_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
  Li1 Li 0.79884 0.43684 0.91278 1.00000
  Li2 Li 0.94006 0.13113 0.65051 1.00000
  Li3 Li 0.64060 0.71989 0.21228 1.00000
  Li4 Li 0.50074 0.99224 0.50972 1.00000
  Li5 Li 0.35676 0.28943 0.78431 1.00000
  Li6 Li 0.19983 0.57696 0.05666 1.00000
  Li7 Li 0.06745 0.85143 0.37022 1.00000
  Li8 Li 0.14401 0.71554 0.71521 1.00000
  Ni1 Ni 0.00273 0.99400 0.99378 1.00000
  Ni2 Ni 0.71144 0.57637 0.57648 1.00000
  Rh1 Rh 0.27979 0.43795 0.43778 1.00000
  Rh2 Rh 0.42863 0.14064 0.14043 1.00000
  Rh3 Rh 0.57427 0.85162 0.85187 1.00000
  Rh4 Rh 0.85650 0.28724 0.28680 1.00000
  O1 O 0.67153 0.13022 0.89951 1.00000
  O2 O 0.80888 0.85591 0.61590 1.00000
  O3 O 0.52807 0.41241 0.19622 1.00000
  O4 O 0.39395 0.70168 0.45993 1.00000
  O5 O 0.26953 0.99344 0.75878 1.00000
  O6 O 0.10720 0.27708 0.04867 1.00000
  O7 O 0.96979 0.55948 0.32741 1.00000
  O8 O 0.87163 0.72322 0.96171 1.00000
  O9 O 0.04146 0.42412 0.66627 1.00000
  O10 O 0.74453 0.01761 0.24389 1.00000
  O11 O 0.60280 0.29824 0.52279 1.00000
  O12 O 0.47652 0.58043 0.82179 1.00000
  O13 O 0.33008 0.86587 0.09498 1.00000
  O14 O 0.18238 0.15902 0.38332 1.00000

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