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Li3Ti2(NiO4)2

Alexandria ALEX

Alex-ID: agm005224728 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li3Ti2(NiO4)2
Alex-ID
agm005224728
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.35
ų
Cell a
5.8824
Å
Cell b
5.8824
Å
Cell c
5.9300
Å
α angle
60.16
°
β angle
60.16
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ti2(NiO4)2
Li
3.00 · 20.0%
Ti
2.00 · 13.3%
Ni
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-2.3347
eV/atom
Corrected total energy
-107.7853
eV
Raw total energy
-97.8389
eV

Electronic Structure

Indirect band gap
0.5750
eV
Direct band gap
0.8830
eV
DOS at Fermi level
-0.0267
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B2C3D8_1_spg2

Decomposition

LiNi6O7 Ti4(Ni5O8)3 Li2TiO3 LiO8

Computed at

2023-05-06 22:01:25.664094

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: agm005224728).

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 agm005224728
data_agm005224728
_cell_length_a     5.88245
_cell_length_b     5.88245
_cell_length_c     5.93002
_cell_angle_alpha  60.16111
_cell_angle_beta   60.16111
_cell_angle_gamma  59.90656
_cell_volume       145.34540
_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 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.24923 0.24923 0.27057 1.00000
  O2 O 0.26158 0.71356 0.28217 1.00000
  O3 O 0.71356 0.26158 0.28217 1.00000
  O4 O 0.24416 0.24416 0.72863 1.00000
  O5 O 0.75584 0.75584 0.27137 1.00000
  O6 O 0.28644 0.73842 0.71783 1.00000
  O7 O 0.73842 0.28644 0.71783 1.00000
  O8 O 0.75077 0.75077 0.72943 1.00000
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