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LiNi3Ru

Alexandria ALEX

Alex-ID: agm005891044 · Space group: C2/m (#12)

Basic Information

Formula
LiNi3Ru
Alex-ID
agm005891044
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.58
ų
Cell a
2.5758
Å
Cell b
6.8000
Å
Cell c
7.6107
Å
α angle
108.27
°
β angle
70.19
°
γ angle
100.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi3Ru
Li
2.00 · 20.0%
Ni
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
0.0674
eV/atom
Corrected total energy
-56.4085
eV
Raw total energy
-56.4085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
13.3978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5522_spg12

Decomposition

Li5Ni6 LiNi7 Ru

Computed at

2023-07-04 15:59:39.876130

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: agm005891044).

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 agm005891044
data_agm005891044
_cell_length_a     2.57580
_cell_length_b     6.80000
_cell_length_c     7.61067
_cell_angle_alpha  108.26902
_cell_angle_beta   70.19345
_cell_angle_gamma  100.93120
_cell_volume       118.57637
_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 0.20444 0.40474 0.49868 1.00000
  Li2 Li 0.31053 0.81309 0.59684 1.00000
  Ni1 Ni 0.40486 0.20346 0.69771 1.00000
  Ni2 Ni 0.11086 0.01466 0.39814 1.00000
  Ni3 Ni 0.50181 0.61006 0.80397 1.00000
  Ni4 Ni 0.91054 0.21098 0.19679 1.00000
  Ni5 Ni 0.60511 0.00674 0.89894 1.00000
  Ni6 Ni 0.01335 0.60744 0.29145 1.00000
  Ru1 Ru 0.70921 0.40284 0.99373 1.00000
  Ru2 Ru 0.80591 0.81494 0.10196 1.00000
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