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LiNi9O13

Alexandria ALEX

Alex-ID: agm005220013 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LiNi9O13
Alex-ID
agm005220013
Elements
3
Sites
23
Space group
Cm (#8)
Crystal system
monoclinic
Volume
224.71
ų
Cell a
5.1094
Å
Cell b
5.1094
Å
Cell c
16.0944
Å
α angle
81.38
°
β angle
81.38
°
γ angle
32.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi9O13
Li
1.00 · 4.3%
Ni
9.00 · 39.1%
O
13.00 · 56.5%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
-0.7510
eV/atom
Corrected total energy
-135.6992
eV
Raw total energy
-107.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
7.3401
Total magnetisation
8.0104
μB

Additional Information

Prototype ID

AB9C13_2_spg8

Decomposition

LiNi31O32 LiNi6O7 LiO8

Computed at

2023-05-09 12:49:24.391877

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: agm005220013).

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 agm005220013
data_agm005220013
_cell_length_a     5.10938
_cell_length_b     5.10938
_cell_length_c     16.09435
_cell_angle_alpha  81.37840
_cell_angle_beta   81.37840
_cell_angle_gamma  32.78493
_cell_volume       224.71363
_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 0.19659 0.19659 0.77668 1.00000
  Ni1 Ni 0.51084 0.51084 0.49446 1.00000
  Ni2 Ni 0.34441 0.34441 0.05151 1.00000
  Ni3 Ni 0.63738 0.63738 0.96425 1.00000
  Ni4 Ni 0.26040 0.26040 0.40819 1.00000
  Ni5 Ni 0.74887 0.74887 0.58326 1.00000
  Ni6 Ni 0.05583 0.05583 0.12848 1.00000
  Ni7 Ni 0.92352 0.92352 0.87823 1.00000
  Ni8 Ni 0.01143 0.01143 0.33131 1.00000
  Ni9 Ni 0.98623 0.98623 0.66754 1.00000
  O1 O 0.99424 0.99424 0.01611 1.00000
  O2 O 0.12396 0.12396 0.22877 1.00000
  O3 O 0.85604 0.85604 0.77163 1.00000
  O4 O 0.69407 0.69407 0.07761 1.00000
  O5 O 0.28792 0.28792 0.93450 1.00000
  O6 O 0.42701 0.42701 0.15587 1.00000
  O7 O 0.56254 0.56254 0.86074 1.00000
  O8 O 0.39721 0.39721 0.30424 1.00000
  O9 O 0.61333 0.61333 0.68680 1.00000
  O10 O 0.62458 0.62458 0.37858 1.00000
  O11 O 0.38993 0.38993 0.60688 1.00000
  O12 O 0.89075 0.89075 0.44392 1.00000
  O13 O 0.14419 0.14419 0.52543 1.00000
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