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Li4Ni3RuO8

Alexandria ALEX

Alex-ID: agm050410113 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Li4Ni3RuO8
Alex-ID
agm050410113
Elements
4
Sites
16
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
147.97
ų
Cell a
5.1339
Å
Cell b
5.9487
Å
Cell c
5.1528
Å
α angle
90.00
°
β angle
109.90
°
γ angle
90.00
°

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
0.0146
eV/atom
Formation energy
-1.5277
eV/atom
Corrected total energy
-98.3913
eV
Raw total energy
-86.2809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.9370
Total magnetisation
8.0247
μB

Additional Information

Prototype ID

AB3C4D8_14_spg10

Decomposition

Li3Ni2RuO6 LiNi5O6 Li4NiRuO6

Computed at

2024-12-22 03:47:40

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: agm050410113).

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 agm050410113
data_agm050410113
_cell_length_a     5.13389
_cell_length_b     5.94870
_cell_length_c     5.15279
_cell_angle_alpha  90.00000
_cell_angle_beta   109.90100
_cell_angle_gamma  90.00000
_cell_volume       147.96855
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.50000 0.26860 0.50000 1.00000
  Li4 Li 0.50000 0.73140 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.25789 0.00000 1.00000
  Ni3 Ni 0.00000 0.74211 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.76912 0.50000 0.75672 1.00000
  O2 O 0.23088 0.50000 0.24328 1.00000
  O3 O 0.77900 0.00000 0.74637 1.00000
  O4 O 0.22100 0.00000 0.25363 1.00000
  O5 O 0.76177 0.23559 0.26485 1.00000
  O6 O 0.76177 0.76441 0.26485 1.00000
  O7 O 0.23823 0.23559 0.73515 1.00000
  O8 O 0.23823 0.76441 0.73515 1.00000
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