Li4Ti3V3(CoO8)2

Alexandria ALEX

Alex-ID: agm005287344 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4Ti3V3(CoO8)2

Alex-ID

agm005287344

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

297.86

Å³

Cell a

5.9100

Cell b

5.9215

Cell c

9.8150

α angle

90.04

β angle

89.64

γ angle

119.86

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Ti3V3(CoO8)2

4.00 · 14.3%

3.00 · 10.7%

2.00 · 7.1%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0487

eV/atom

Formation energy

-2.6177

eV/atom

Corrected total energy

-225.5701

Raw total energy

-205.5394

Electronic Structure

Indirect band gap

1.4574

Direct band gap

1.5466

DOS at Fermi level

-0.0001

Total magnetisation

-8.9734

μB

Additional Information

Prototype ID

A2B3C3D4E16_0_spg8

Decomposition

V3O5 V3(CoO4)2 V2CoO4 Ti2CoO5 Li3VO4

Computed at

2023-05-11 12:55:45.661955

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: agm005287344).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005287344
data_agm005287344
_cell_length_a     5.90999
_cell_length_b     5.92151
_cell_length_c     9.81498
_cell_angle_alpha  90.04333
_cell_angle_beta   89.63949
_cell_angle_gamma  119.86497
_cell_volume       297.86431
_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 0.33768 0.66128 0.10290 1.00000
  Li2 Li 0.99147 0.00638 0.00467 1.00000
  Li3 Li 0.98808 0.98227 0.50426 1.00000
  Li4 Li 0.67279 0.34311 0.60189 1.00000
  Ti1 Ti 0.20661 0.34312 0.78874 1.00000
  Ti2 Ti 0.12800 0.79895 0.78841 1.00000
  Ti3 Ti 0.33450 0.19433 0.29294 1.00000
  V1 V 0.66164 0.86954 0.78046 1.00000
  V2 V 0.85403 0.65557 0.28447 1.00000
  V3 V 0.80410 0.13674 0.28242 1.00000
  Co1 Co 0.32792 0.66447 0.50861 1.00000
  Co2 Co 0.66430 0.32834 0.01039 1.00000
  O1 O 0.14308 0.30840 0.39528 1.00000
  O2 O 0.03689 0.53038 0.66774 1.00000
  O3 O 0.33143 0.67669 0.89369 1.00000
  O4 O 0.00810 0.01193 0.68805 1.00000
  O5 O 0.00596 0.99506 0.18845 1.00000
  O6 O 0.16657 0.84314 0.39422 1.00000
  O7 O 0.48585 0.52274 0.66751 1.00000
  O8 O 0.49735 0.97665 0.66881 1.00000
  O9 O 0.31838 0.16103 0.89721 1.00000
  O10 O 0.68016 0.81802 0.39012 1.00000
  O11 O 0.53348 0.02871 0.16950 1.00000
  O12 O 0.51200 0.46971 0.16804 1.00000
  O13 O 0.66321 0.32253 0.39563 1.00000
  O14 O 0.84922 0.17464 0.89350 1.00000
  O15 O 0.96900 0.48786 0.17081 1.00000
  O16 O 0.82820 0.68813 0.89342 1.00000

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