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LiNiO2

Alexandria ALEX

Alex-ID: agm002158367 · Space group: Cm (#8)

Basic Information

Formula
LiNiO2
Alex-ID
agm002158367
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
78.86
ų
Cell a
2.7657
Å
Cell b
5.0814
Å
Cell c
5.9931
Å
α angle
86.81
°
β angle
76.66
°
γ angle
74.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiO2
Ni
2.00 · 25.0%
O
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-1.2715
eV/atom
Corrected total energy
-45.4001
eV
Raw total energy
-38.2630
eV

Electronic Structure

Indirect band gap
0.9894
eV
Direct band gap
1.1929
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2_794_spg8

Decomposition

LiNiO2

Computed at

2018-05-29 19:37:52

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: agm002158367).

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 agm002158367
data_agm002158367
_cell_length_a     2.76572
_cell_length_b     5.08135
_cell_length_c     5.99306
_cell_angle_alpha  86.80940
_cell_angle_beta   76.65915
_cell_angle_gamma  74.20811
_cell_volume       78.85577
_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 0.14844 0.98138 0.72174 1.00000
  Ni2 Ni 0.82174 0.06247 0.29405 1.00000
  O1 O 0.25881 0.29019 0.19220 1.00000
  O2 O 0.40392 0.81575 0.37640 1.00000
  O3 O 0.58125 0.21617 0.62133 1.00000
  O4 O 0.70592 0.76135 0.82682 1.00000
  Li1 Li 0.67386 0.55237 0.09991 1.00000
  Li2 Li 0.97106 0.51422 0.54366 1.00000
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