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Li3(NiO2)4

Alexandria ALEX

Alex-ID: agm005270739 · Space group: C2/m (#12)

Basic Information

Formula
Li3(NiO2)4
Alex-ID
agm005270739
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.77
ų
Cell a
5.7999
Å
Cell b
5.7999
Å
Cell c
5.6487
Å
α angle
61.37
°
β angle
61.37
°
γ angle
58.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(NiO2)4
Li
3.00 · 20.0%
Ni
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-1.2143
eV/atom
Corrected total energy
-86.7565
eV
Raw total energy
-72.4821
eV

Electronic Structure

Indirect band gap
0.1834
eV
Direct band gap
0.5324
eV
DOS at Fermi level
0.3238
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

LiNiO2 LiNi2O3 LiO8

Computed at

2023-05-06 21:58:36.185745

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: agm005270739).

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 agm005270739
data_agm005270739
_cell_length_a     5.79992
_cell_length_b     5.79992
_cell_length_c     5.64867
_cell_angle_alpha  61.36897
_cell_angle_beta   61.36897
_cell_angle_gamma  58.82607
_cell_volume       135.77186
_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 0.00000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77769 0.77769 0.20782 1.00000
  O2 O 0.22231 0.22231 0.79218 1.00000
  O3 O 0.74717 0.74717 0.78210 1.00000
  O4 O 0.25283 0.25283 0.21790 1.00000
  O5 O 0.77891 0.22188 0.24615 1.00000
  O6 O 0.22188 0.77891 0.24615 1.00000
  O7 O 0.77812 0.22109 0.75385 1.00000
  O8 O 0.22109 0.77812 0.75385 1.00000
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