Navigation

HEAS Data Platform · Materials Science Database

Li2(NiO2)3

Alexandria ALEX

Alex-ID: agm005288013 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Li2(NiO2)3
Alex-ID
agm005288013
Elements
3
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
208.64
ų
Cell a
4.9820
Å
Cell b
4.9820
Å
Cell c
9.9185
Å
α angle
95.64
°
β angle
95.64
°
γ angle
58.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(NiO2)3
Li
4.00 · 18.2%
Ni
6.00 · 27.3%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-1.1409
eV/atom
Corrected total energy
-126.9564
eV
Raw total energy
-105.5450
eV

Electronic Structure

Indirect band gap
0.3582
eV
Direct band gap
0.5027
eV
DOS at Fermi level
-0.0873
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B3C6_498_spg9

Decomposition

LiNiO2 LiNi2O3 LiO8

Computed at

2023-05-09 00:18:55.886170

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: agm005288013).

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 agm005288013
data_agm005288013
_cell_length_a     4.98203
_cell_length_b     4.98203
_cell_length_c     9.91851
_cell_angle_alpha  95.63870
_cell_angle_beta   95.63870
_cell_angle_gamma  58.53077
_cell_volume       208.63867
_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 0.55747 0.26348 0.50591 1.00000
  Li2 Li 0.60242 0.89208 0.00687 1.00000
  Li3 Li 0.26348 0.55747 0.00591 1.00000
  Li4 Li 0.89208 0.60242 0.50687 1.00000
  Ni1 Ni 0.63622 0.25442 0.24601 1.00000
  Ni2 Ni 0.92207 0.30405 0.75308 1.00000
  Ni3 Ni 0.30405 0.92207 0.25308 1.00000
  Ni4 Ni 0.58593 0.97022 0.74668 1.00000
  Ni5 Ni 0.97022 0.58593 0.24668 1.00000
  Ni6 Ni 0.25442 0.63622 0.74601 1.00000
  O1 O 0.61518 0.60884 0.14296 1.00000
  O2 O 0.60884 0.61518 0.64296 1.00000
  O3 O 0.97555 0.27657 0.34635 1.00000
  O4 O 0.57192 0.30987 0.85338 1.00000
  O5 O 0.95952 0.89490 0.14742 1.00000
  O6 O 0.27657 0.97555 0.84635 1.00000
  O7 O 0.66085 0.90674 0.35630 1.00000
  O8 O 0.89490 0.95952 0.64742 1.00000
  O9 O 0.30987 0.57192 0.35338 1.00000
  O10 O 0.90674 0.66085 0.85630 1.00000
  O11 O 0.29439 0.26207 0.14137 1.00000
  O12 O 0.26207 0.29439 0.64137 1.00000
Get direct link