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Li4Ti3VO8

Alexandria ALEX

Alex-ID: agm003219087 · Space group: R-3m (#166)

Basic Information

Formula
Li4Ti3VO8
Alex-ID
agm003219087
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.24
ų
Cell a
5.9085
Å
Cell b
8.4412
Å
Cell c
10.2333
Å
α angle
113.84
°
β angle
150.00
°
γ angle
45.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ti3VO8
Li
4.00 · 25.0%
Ti
3.00 · 18.8%
V
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-2.8553
eV/atom
Corrected total energy
-125.8093
eV
Raw total energy
-118.5090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
2.4208
Total magnetisation
0.9658
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Li2TiO3 Li2Ti3VO8 LiTi2O4 V

Computed at

2021-12-06 09:41:53.497920

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: agm003219087).

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 agm003219087
data_agm003219087
_cell_length_a     5.90850
_cell_length_b     8.44120
_cell_length_c     10.23326
_cell_angle_alpha  113.84375
_cell_angle_beta   149.99928
_cell_angle_gamma  45.56639
_cell_volume       150.24331
_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 0.00268 0.49629 0.49924 1.00000
  Li2 Li 0.50210 0.49649 0.99903 1.00000
  Li3 Li 0.50179 0.49668 0.49893 1.00000
  Li4 Li 0.00237 0.49661 0.99902 1.00000
  Ti1 Ti 0.50246 0.99662 0.99911 1.00000
  Ti2 Ti 0.00208 0.99675 0.49900 1.00000
  Ti3 Ti 0.50257 0.99655 0.49921 1.00000
  V1 V 0.00202 0.99665 0.99896 1.00000
  O1 O 0.95346 0.76229 0.98279 1.00000
  O2 O 0.53395 0.23074 0.01548 1.00000
  O3 O 0.53007 0.23266 0.50834 1.00000
  O4 O 0.98778 0.76272 0.50011 1.00000
  O5 O 0.01612 0.23085 0.49780 1.00000
  O6 O 0.47057 0.76262 0.98267 1.00000
  O7 O 0.05113 0.23086 0.01529 1.00000
  O8 O 0.47448 0.76067 0.48983 1.00000
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