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LiNi2

Alexandria ALEX

Alex-ID: agm005503064 · Space group: P-62m (#189)

Basic Information

Formula
LiNi2
Alex-ID
agm005503064
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
98.64
ų
Cell a
6.8831
Å
Cell b
6.8831
Å
Cell c
2.4041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi2
Li
3.00 · 33.3%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
0.0581
eV/atom
Corrected total energy
-39.9218
eV
Raw total energy
-39.9218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9430
Total magnetisation
2.4617
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

Li5Ni6 LiNi7

Computed at

2023-03-19 13:28:14.072653

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: agm005503064).

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 agm005503064
data_agm005503064
_cell_length_a     6.88311
_cell_length_b     6.88311
_cell_length_c     2.40409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       98.63948
_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 0.33333 0.66667 0.00000 1.00000
  Li2 Li 0.66667 0.33333 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.31664 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.31664 0.00000 1.00000
  Ni3 Ni 0.68336 0.68336 0.00000 1.00000
  Ni4 Ni 0.65100 0.00000 0.50000 1.00000
  Ni5 Ni 0.00000 0.65100 0.50000 1.00000
  Ni6 Ni 0.34900 0.34900 0.50000 1.00000
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