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Li5Ni2RuO8

Alexandria ALEX

Alex-ID: agm020279329 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li5Ni2RuO8
Alex-ID
agm020279329
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.86
ų
Cell a
5.9353
Å
Cell b
5.9353
Å
Cell c
5.1535
Å
α angle
71.36
°
β angle
71.36
°
γ angle
59.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ni2RuO8
Li
5.00 · 31.3%
Ni
2.00 · 12.5%
Ru
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-1.6333
eV/atom
Corrected total energy
-96.2115
eV
Raw total energy
-86.2652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
4.5751
Total magnetisation
5.0303
μB

Additional Information

Prototype ID

AB2C5D8_55_spg12

Decomposition

Li4NiRuO6 LiNiO2

Computed at

2024-11-10 07:54:38.550807

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: agm020279329).

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 agm020279329
data_agm020279329
_cell_length_a     5.93534
_cell_length_b     5.93534
_cell_length_c     5.15346
_cell_angle_alpha  71.36149
_cell_angle_beta   71.36149
_cell_angle_gamma  59.08239
_cell_volume       144.86117
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.25997 0.25997 0.99690 1.00000
  Li3 Li 0.74003 0.74003 0.00310 1.00000
  Li4 Li 0.00000 0.50000 0.50000 1.00000
  Li5 Li 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.74180 0.25820 0.00000 1.00000
  Ni2 Ni 0.25820 0.74180 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.38432 0.38432 0.23115 1.00000
  O2 O 0.11323 0.64748 0.73513 1.00000
  O3 O 0.64748 0.11323 0.73513 1.00000
  O4 O 0.89047 0.89047 0.25027 1.00000
  O5 O 0.61568 0.61568 0.76885 1.00000
  O6 O 0.35252 0.88677 0.26487 1.00000
  O7 O 0.88677 0.35252 0.26487 1.00000
  O8 O 0.10953 0.10953 0.74973 1.00000
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