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Li3Ti2Co3O10

Alexandria ALEX

Alex-ID: agm005252145 · Space group: P-1 (#2)

Basic Information

Formula
Li3Ti2Co3O10
Alex-ID
agm005252145
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.97
ų
Cell a
5.1664
Å
Cell b
5.1705
Å
Cell c
7.7720
Å
α angle
74.23
°
β angle
73.09
°
γ angle
75.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ti2Co3O10
Li
3.00 · 16.7%
Ti
2.00 · 11.1%
Co
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-2.2456
eV/atom
Corrected total energy
-132.9048
eV
Raw total energy
-120.2599
eV

Electronic Structure

Indirect band gap
0.9446
eV
Direct band gap
0.9807
eV
DOS at Fermi level
-0.0406
Total magnetisation
9.9907
μB

Additional Information

Prototype ID

A2B3C3D10_6_spg2

Decomposition

LiCoO2 TiO2

Computed at

2023-05-07 15:07:32.879686

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: agm005252145).

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 agm005252145
data_agm005252145
_cell_length_a     5.16635
_cell_length_b     5.17047
_cell_length_c     7.77195
_cell_angle_alpha  74.22937
_cell_angle_beta   73.09226
_cell_angle_gamma  75.73366
_cell_volume       187.97151
_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 0.53808 0.81083 0.37567 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Li3 Li 0.46192 0.18917 0.62433 1.00000
  Ti1 Ti 0.02502 0.87693 0.69068 1.00000
  Ti2 Ti 0.97498 0.12307 0.30932 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.95670 0.30506 0.90326 1.00000
  Co3 Co 0.04330 0.69494 0.09674 1.00000
  O1 O 0.22585 0.94995 0.85002 1.00000
  O2 O 0.78330 0.90388 0.52349 1.00000
  O3 O 0.78863 0.69325 0.94442 1.00000
  O4 O 0.27128 0.79444 0.21019 1.00000
  O5 O 0.18333 0.52369 0.67507 1.00000
  O6 O 0.81667 0.47631 0.32493 1.00000
  O7 O 0.72872 0.20556 0.78981 1.00000
  O8 O 0.21137 0.30675 0.05558 1.00000
  O9 O 0.21670 0.09612 0.47651 1.00000
  O10 O 0.77415 0.05005 0.14998 1.00000
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