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Li5Ti2Ni3O10

Alexandria ALEX

Alex-ID: agm005243929 · Space group: P-1 (#2)

Basic Information

Formula
Li5Ti2Ni3O10
Alex-ID
agm005243929
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.46
ų
Cell a
5.6020
Å
Cell b
5.5184
Å
Cell c
9.2689
Å
α angle
86.82
°
β angle
124.01
°
γ angle
103.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ti2Ni3O10
Li
5.00 · 25.0%
Ti
2.00 · 10.0%
Ni
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1809
eV/atom
Formation energy
-2.0611
eV/atom
Corrected total energy
-133.5146
eV
Raw total energy
-119.9997
eV

Electronic Structure

Indirect band gap
0.9850
eV
Direct band gap
1.0665
eV
DOS at Fermi level
-0.0112
Total magnetisation
4.9996
μB

Additional Information

Prototype ID

A2B3C5D10_33_spg2

Decomposition

LiNi5O6 LiNi2O3 Li2TiO3

Computed at

2023-05-08 10:46:14.635948

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: agm005243929).

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 agm005243929
data_agm005243929
_cell_length_a     5.60202
_cell_length_b     5.51841
_cell_length_c     9.26885
_cell_angle_alpha  86.82409
_cell_angle_beta   124.00570
_cell_angle_gamma  103.09125
_cell_volume       230.45948
_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 0.94069 0.10355 0.28591 1.00000
  Li2 Li 0.49674 0.78442 0.03242 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.50326 0.21558 0.96758 1.00000
  Li5 Li 0.05931 0.89645 0.71409 1.00000
  Ti1 Ti 0.23234 0.48191 0.68828 1.00000
  Ti2 Ti 0.76766 0.51809 0.31172 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.77399 0.04877 0.83525 1.00000
  Ni3 Ni 0.22601 0.95123 0.16475 1.00000
  O1 O 0.08437 0.25588 0.78865 1.00000
  O2 O 0.42503 0.80171 0.80125 1.00000
  O3 O 0.95446 0.18730 0.08160 1.00000
  O4 O 0.13764 0.38139 0.46660 1.00000
  O5 O 0.60700 0.37061 0.80055 1.00000
  O6 O 0.39300 0.62939 0.19945 1.00000
  O7 O 0.86236 0.61861 0.53340 1.00000
  O8 O 0.04554 0.81270 0.91840 1.00000
  O9 O 0.57497 0.19829 0.19875 1.00000
  O10 O 0.91563 0.74412 0.21135 1.00000
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