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Li3TiNi3O8

Alexandria ALEX

Alex-ID: agm003239183 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Li3TiNi3O8
Alex-ID
agm003239183
Elements
4
Sites
30
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
283.95
ų
Cell a
5.7438
Å
Cell b
5.9295
Å
Cell c
10.0635
Å
α angle
105.50
°
β angle
106.58
°
γ angle
61.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3TiNi3O8
Li
6.00 · 20.0%
Ti
2.00 · 6.7%
Ni
6.00 · 20.0%
O
16.00 · 53.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-1.7811
eV/atom
Corrected total energy
-194.7407
eV
Raw total energy
-170.5200
eV

Electronic Structure

Indirect band gap
0.3877
eV
Direct band gap
0.6301
eV
DOS at Fermi level
-0.0894
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C3D8_2_spg2

Decomposition

LiNi5O6 LiNi2O3 Li2TiO3 LiO8

Computed at

2021-12-15 03:07:12.476107

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: agm003239183).

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 agm003239183
data_agm003239183
_cell_length_a     5.74385
_cell_length_b     5.92951
_cell_length_c     10.06351
_cell_angle_alpha  105.50220
_cell_angle_beta   106.58177
_cell_angle_gamma  61.02569
_cell_volume       283.95329
_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 0.75001 0.75000 0.25000 1.00000
  Li2 Li 0.25000 0.24998 0.74999 1.00000
  Li3 Li 0.50158 0.49673 0.00105 1.00000
  Li4 Li 0.99840 0.00329 0.49896 1.00000
  Li5 Li 0.99723 0.50338 0.99893 1.00000
  Li6 Li 0.50278 0.99663 0.50108 1.00000
  Ti1 Ti 0.00141 0.00006 0.00000 1.00000
  Ti2 Ti 0.49861 0.49995 0.49999 1.00000
  Ni1 Ni 0.99464 0.49995 0.50002 1.00000
  Ni2 Ni 0.25003 0.74997 0.75000 1.00000
  Ni3 Ni 0.25001 0.25001 0.25000 1.00000
  Ni4 Ni 0.50537 0.00004 0.99999 1.00000
  Ni5 Ni 0.75001 0.25000 0.25000 1.00000
  Ni6 Ni 0.75001 0.74999 0.75000 1.00000
  O1 O 0.87583 0.34550 0.12548 1.00000
  O2 O 0.40420 0.84542 0.62550 1.00000
  O3 O 0.62417 0.15451 0.37453 1.00000
  O4 O 0.09580 0.65458 0.87450 1.00000
  O5 O 0.40877 0.32313 0.11973 1.00000
  O6 O 0.88776 0.82306 0.61974 1.00000
  O7 O 0.09122 0.17687 0.38028 1.00000
  O8 O 0.61222 0.67695 0.88025 1.00000
  O9 O 0.12681 0.61450 0.39103 1.00000
  O10 O 0.62896 0.11365 0.88701 1.00000
  O11 O 0.64443 0.61357 0.38704 1.00000
  O12 O 0.14964 0.11453 0.89100 1.00000
  O13 O 0.85556 0.88644 0.11296 1.00000
  O14 O 0.35035 0.38547 0.60900 1.00000
  O15 O 0.37317 0.88550 0.10896 1.00000
  O16 O 0.87103 0.38635 0.61298 1.00000
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