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Li5Ti2Co3O10

Alexandria ALEX

Alex-ID: agm005262838 · Space group: P1 (#1)

Basic Information

Formula
Li5Ti2Co3O10
Alex-ID
agm005262838
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
184.84
ų
Cell a
5.1179
Å
Cell b
5.1585
Å
Cell c
7.8159
Å
α angle
71.05
°
β angle
71.97
°
γ angle
79.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ti2Co3O10
Li
5.00 · 25.0%
Ti
2.00 · 10.0%
Co
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-2.3634
eV/atom
Corrected total energy
-143.5803
eV
Raw total energy
-130.9354
eV

Electronic Structure

Indirect band gap
0.3982
eV
Direct band gap
0.5144
eV
DOS at Fermi level
0.1580
Total magnetisation
7.9295
μB

Additional Information

Prototype ID

A2B3C5D10_1_spg2

Decomposition

Li2TiO3 LiCoO2 CoO

Computed at

2023-05-08 04:15:26.997976

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: agm005262838).

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 agm005262838
data_agm005262838
_cell_length_a     5.11786
_cell_length_b     5.15849
_cell_length_c     7.81591
_cell_angle_alpha  71.05488
_cell_angle_beta   71.97063
_cell_angle_gamma  79.59310
_cell_volume       184.84394
_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 0.22196 0.50397 0.60078 1.00000
  Li2 Li 0.41079 0.48223 0.20593 1.00000
  Li3 Li 0.49512 0.99621 0.50499 1.00000
  Li4 Li 0.77663 0.50361 0.40022 1.00000
  Li5 Li 0.59823 0.51713 0.78668 1.00000
  Ti1 Ti 0.10153 0.97329 0.31190 1.00000
  Ti2 Ti 0.89603 0.03312 0.69199 1.00000
  Co1 Co 0.00877 0.50085 0.99408 1.00000
  Co2 Co 0.30489 0.99994 0.89453 1.00000
  Co3 Co 0.69574 0.00340 0.10181 1.00000
  O1 O 0.02619 0.77261 0.15390 1.00000
  O2 O 0.13088 0.22196 0.45274 1.00000
  O3 O 0.34840 0.23075 0.06397 1.00000
  O4 O 0.23190 0.75706 0.75685 1.00000
  O5 O 0.42822 0.75786 0.34127 1.00000
  O6 O 0.57122 0.24220 0.65038 1.00000
  O7 O 0.77180 0.23705 0.22845 1.00000
  O8 O 0.67055 0.77837 0.94508 1.00000
  O9 O 0.86541 0.78198 0.54208 1.00000
  O10 O 0.95393 0.24758 0.83750 1.00000
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