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Li5Ni(RuO4)2

Alexandria ALEX

Alex-ID: agm020273844 · Space group: C2 (#5)

Basic Information

Formula
Li5Ni(RuO4)2
Alex-ID
agm020273844
Elements
4
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
149.44
ų
Cell a
5.9822
Å
Cell b
5.9822
Å
Cell c
5.1356
Å
α angle
72.88
°
β angle
107.12
°
γ angle
120.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ni(RuO4)2
Li
5.00 · 31.3%
Ni
1.00 · 6.3%
Ru
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.7631
eV/atom
Corrected total energy
-101.7799
eV
Raw total energy
-93.9976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0724
eV
DOS at Fermi level
4.6378
Total magnetisation
7.0306
μB

Additional Information

Prototype ID

AB2C5D8_53_spg5

Decomposition

Li3Ni2RuO6 Li3RuO4 Ni RuO2

Computed at

2025-03-16 06:58:54

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: agm020273844).

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 agm020273844
data_agm020273844
_cell_length_a     5.98217
_cell_length_b     5.98217
_cell_length_c     5.13555
_cell_angle_alpha  72.88114
_cell_angle_beta   107.11886
_cell_angle_gamma  120.17616
_cell_volume       149.43545
_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 0.24615 0.75274 0.50181 1.00000
  Li2 Li 0.49722 0.00503 0.99451 1.00000
  Li3 Li 0.75274 0.24615 0.49819 1.00000
  Li4 Li 0.00503 0.49722 0.00549 1.00000
  Li5 Li 0.24249 0.24249 0.50000 1.00000
  Ni1 Ni 0.00821 0.00821 0.00000 1.00000
  Ru1 Ru 0.49141 0.49141 0.00000 1.00000
  Ru2 Ru 0.75507 0.75507 0.50000 1.00000
  O1 O 0.86682 0.09962 0.25887 1.00000
  O2 O 0.14641 0.38327 0.76572 1.00000
  O3 O 0.39095 0.62464 0.24476 1.00000
  O4 O 0.62792 0.86204 0.74860 1.00000
  O5 O 0.62464 0.39095 0.75524 1.00000
  O6 O 0.86204 0.62792 0.25140 1.00000
  O7 O 0.09962 0.86682 0.74113 1.00000
  O8 O 0.38327 0.14641 0.23428 1.00000
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