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Li3Ti2Cu3O10

Alexandria ALEX

Alex-ID: agm005288522 · Space group: P-1 (#2)

Basic Information

Formula
Li3Ti2Cu3O10
Alex-ID
agm005288522
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.56
ų
Cell a
5.0385
Å
Cell b
6.6547
Å
Cell c
7.8759
Å
α angle
112.55
°
β angle
105.16
°
γ angle
113.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ti2Cu3O10
Li
3.00 · 16.7%
Ti
2.00 · 11.1%
Cu
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-2.0501
eV/atom
Corrected total energy
-120.4955
eV
Raw total energy
-113.4726
eV

Electronic Structure

Indirect band gap
0.7563
eV
Direct band gap
0.7984
eV
DOS at Fermi level
-0.3640
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3D10_37_spg2

Decomposition

Cu5O6 Li4Ti5O12 LiO8 Li2TiO3

Computed at

2024-10-18 02:25:12

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: agm005288522).

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 agm005288522
data_agm005288522
_cell_length_a     5.03852
_cell_length_b     6.65468
_cell_length_c     7.87588
_cell_angle_alpha  112.55128
_cell_angle_beta   105.16312
_cell_angle_gamma  113.31762
_cell_volume       195.56076
_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 0.48352 0.51664 0.31927 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.51648 0.48336 0.68073 1.00000
  Ti1 Ti 0.10494 0.01443 0.69411 1.00000
  Ti2 Ti 0.89506 0.98557 0.30589 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.69213 0.00073 0.90099 1.00000
  Cu3 Cu 0.30787 0.99927 0.09901 1.00000
  O1 O 0.11607 0.25409 0.97977 1.00000
  O2 O 0.24554 0.82655 0.82595 1.00000
  O3 O 0.99826 0.79369 0.42184 1.00000
  O4 O 0.34020 0.20047 0.35605 1.00000
  O5 O 0.56683 0.24980 0.78635 1.00000
  O6 O 0.43317 0.75020 0.21365 1.00000
  O7 O 0.65980 0.79953 0.64395 1.00000
  O8 O 0.00174 0.20631 0.57816 1.00000
  O9 O 0.75446 0.17345 0.17405 1.00000
  O10 O 0.88393 0.74591 0.02023 1.00000
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