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Li4Ni3RuO8

Alexandria ALEX

Alex-ID: agm011676629 · Space group: C2/m (#12)

Basic Information

Formula
Li4Ni3RuO8
Alex-ID
agm011676629
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.21
ų
Cell a
5.0908
Å
Cell b
5.0908
Å
Cell c
10.5241
Å
α angle
82.06
°
β angle
97.94
°
γ angle
146.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ni3RuO8
Li
4.00 · 25.0%
Ni
3.00 · 18.8%
Ru
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-1.4958
eV/atom
Corrected total energy
-97.8806
eV
Raw total energy
-85.7702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0888
eV
DOS at Fermi level
4.3762
Total magnetisation
2.1234
μB

Additional Information

Prototype ID

AB3C4D8_59_spg2

Decomposition

Li3Ni2RuO6 LiNi5O6 Li4NiRuO6

Computed at

2025-03-29 13:31:34

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: agm011676629).

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 agm011676629
data_agm011676629
_cell_length_a     5.09085
_cell_length_b     5.09085
_cell_length_c     10.52414
_cell_angle_alpha  82.06038
_cell_angle_beta   97.93962
_cell_angle_gamma  146.94625
_cell_volume       147.21318
_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 0.25163 0.74837 0.85559 1.00000
  Li2 Li 0.74285 0.25715 0.61511 1.00000
  Li3 Li 0.25715 0.74285 0.38489 1.00000
  Li4 Li 0.74837 0.25163 0.14441 1.00000
  Ni1 Ni 0.50615 0.49385 0.74110 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.49385 0.50615 0.25890 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.62107 0.37893 0.94211 1.00000
  O2 O 0.12542 0.87458 0.68670 1.00000
  O3 O 0.60847 0.39153 0.44025 1.00000
  O4 O 0.10424 0.89576 0.17582 1.00000
  O5 O 0.89576 0.10424 0.82418 1.00000
  O6 O 0.39153 0.60847 0.55975 1.00000
  O7 O 0.87458 0.12542 0.31330 1.00000
  O8 O 0.37893 0.62107 0.05789 1.00000
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