Li3(NiO2)8

Alexandria ALEX

Alex-ID: agm003234580 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li3(NiO2)8

Alex-ID

agm003234580

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

285.78

Å³

Cell a

4.9011

Cell b

6.4347

Cell c

9.1382

α angle

93.91

β angle

93.41

γ angle

95.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3(NiO2)8

3.00 · 11.1%

8.00 · 29.6%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.2355

eV/atom

Formation energy

-0.8201

eV/atom

Corrected total energy

-153.4876

Raw total energy

-124.9389

Electronic Structure

Indirect band gap

0.1352

Direct band gap

0.1545

DOS at Fermi level

3.9539

Total magnetisation

10.9984

μB

Additional Information

Prototype ID

A3B8C16_4_spg2

Decomposition

LiNi5O6 LiNi2O3 LiO8

Computed at

2021-12-12 21:35:33.547853

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: agm003234580).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003234580
data_agm003234580
_cell_length_a     4.90106
_cell_length_b     6.43474
_cell_length_c     9.13820
_cell_angle_alpha  93.90539
_cell_angle_beta   93.41033
_cell_angle_gamma  95.05285
_cell_volume       285.78290
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.60914 0.15218 0.84911 1.00000
  Li3 Li 0.39086 0.84782 0.15089 1.00000
  Ni1 Ni 0.75229 0.06094 0.43961 1.00000
  Ni2 Ni 0.75108 0.57650 0.93935 1.00000
  Ni3 Ni 0.24487 0.68093 0.80545 1.00000
  Ni4 Ni 0.74724 0.81110 0.67816 1.00000
  Ni5 Ni 0.25276 0.18890 0.32184 1.00000
  Ni6 Ni 0.75513 0.31907 0.19455 1.00000
  Ni7 Ni 0.24892 0.42350 0.06065 1.00000
  Ni8 Ni 0.24771 0.93906 0.56039 1.00000
  O1 O 0.88543 0.56321 0.72487 1.00000
  O2 O 0.90756 0.05430 0.25960 1.00000
  O3 O 0.58743 0.57971 0.13188 1.00000
  O4 O 0.88493 0.30886 0.99707 1.00000
  O5 O 0.61059 0.83153 0.86402 1.00000
  O6 O 0.59940 0.06111 0.62752 1.00000
  O7 O 0.38998 0.69246 0.60675 1.00000
  O8 O 0.89971 0.80950 0.49326 1.00000
  O9 O 0.10029 0.19050 0.50674 1.00000
  O10 O 0.61002 0.30754 0.39325 1.00000
  O11 O 0.40060 0.93889 0.37248 1.00000
  O12 O 0.38941 0.16847 0.13598 1.00000
  O13 O 0.11507 0.69114 0.00293 1.00000
  O14 O 0.41257 0.42029 0.86812 1.00000
  O15 O 0.09244 0.94570 0.74040 1.00000
  O16 O 0.11457 0.43679 0.27513 1.00000

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