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Li4Ti2V3Cu3O16

Alexandria ALEX

Alex-ID: agm005239644 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li4Ti2V3Cu3O16
Alex-ID
agm005239644
Elements
5
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
321.12
ų
Cell a
5.7641
Å
Cell b
5.8338
Å
Cell c
10.9218
Å
α angle
107.62
°
β angle
79.56
°
γ angle
113.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ti2V3Cu3O16
Li
4.00 · 14.3%
Ti
2.00 · 7.1%
V
3.00 · 10.7%
Cu
3.00 · 10.7%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2937
eV/atom
Formation energy
-2.0695
eV/atom
Corrected total energy
-200.5583
eV
Raw total energy
-184.2757
eV

Electronic Structure

Indirect band gap
0.1760
eV
Direct band gap
0.4509
eV
DOS at Fermi level
1.1605
Total magnetisation
4.0099
μB

Additional Information

Prototype ID

A2B3C3D4E16_10_spg1

Decomposition

LiVO3 TiO2 Li3VO4 Cu CuO

Computed at

2023-05-11 20:42:18.926341

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: agm005239644).

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 agm005239644
data_agm005239644
_cell_length_a     5.76410
_cell_length_b     5.83384
_cell_length_c     10.92179
_cell_angle_alpha  107.62206
_cell_angle_beta   79.55764
_cell_angle_gamma  113.11030
_cell_volume       321.12422
_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 0.34527 0.30663 0.11885 1.00000
  Li2 Li 0.74147 0.69877 0.04959 1.00000
  Li3 Li 0.99612 0.01150 0.59583 1.00000
  Li4 Li 0.43136 0.79237 0.53338 1.00000
  Ti1 Ti 0.63168 0.36862 0.55460 1.00000
  Ti2 Ti 0.26278 0.69665 0.01210 1.00000
  V1 V 0.89138 0.68340 0.31867 1.00000
  V2 V 0.11484 0.60612 0.75246 1.00000
  V3 V 0.42153 0.83725 0.27750 1.00000
  Cu1 Cu 0.68704 0.15920 0.87926 1.00000
  Cu2 Cu 0.35408 0.25348 0.79567 1.00000
  Cu3 Cu 0.85218 0.22715 0.22436 1.00000
  O1 O 0.64965 0.15364 0.38425 1.00000
  O2 O 0.37117 0.11749 0.61549 1.00000
  O3 O 0.41645 0.45571 0.96367 1.00000
  O4 O 0.92573 0.78647 0.72507 1.00000
  O5 O 0.07721 0.97559 0.13994 1.00000
  O6 O 0.11880 0.99882 0.27466 1.00000
  O7 O 0.37920 0.57854 0.64946 1.00000
  O8 O 0.87737 0.33698 0.62719 1.00000
  O9 O 0.95056 0.50815 0.91057 1.00000
  O10 O 0.20479 0.74037 0.40474 1.00000
  O11 O 0.08970 0.52967 0.17107 1.00000
  O12 O 0.60836 0.61322 0.22605 1.00000
  O13 O 0.73349 0.68669 0.47614 1.00000
  O14 O 0.97343 0.04953 0.80498 1.00000
  O15 O 0.53205 0.94116 0.11918 1.00000
  O16 O 0.36261 0.88683 0.88746 1.00000
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