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LiNi3O2

Alexandria ALEX

Alex-ID: agm002219092 · Space group: C2/c (#15)

Basic Information

Formula
LiNi3O2
Alex-ID
agm002219092
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
134.51
ų
Cell a
5.3196
Å
Cell b
5.4461
Å
Cell c
5.9284
Å
α angle
117.34
°
β angle
114.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi3O2
Ni
6.00 · 50.0%
O
4.00 · 33.3%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.6913
eV/atom
Formation energy
-0.2686
eV/atom
Corrected total energy
-61.5875
eV
Raw total energy
-45.7943
eV

Electronic Structure

Indirect band gap
0.3274
eV
Direct band gap
0.3528
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3_184_spg72

Decomposition

Li2NiO2 NiO Ni

Computed at

2018-07-19 22:28:20

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: agm002219092).

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 agm002219092
data_agm002219092
_cell_length_a     5.31957
_cell_length_b     5.44611
_cell_length_c     5.92844
_cell_angle_alpha  117.34330
_cell_angle_beta   114.77935
_cell_angle_gamma  90.00000
_cell_volume       134.51194
_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
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Ni6 Ni 0.00000 0.00000 0.50000 1.00000
  O1 O 0.89914 0.59553 0.78809 1.00000
  O2 O 0.39914 0.19256 0.78809 1.00000
  O3 O 0.10086 0.40447 0.21191 1.00000
  O4 O 0.60086 0.80744 0.21191 1.00000
  Li1 Li 0.25000 0.49871 0.00000 1.00000
  Li2 Li 0.75000 0.50129 0.00000 1.00000
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