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Li3Ti2CuO6

Alexandria ALEX

Alex-ID: agm005234566 · Space group: C2/m (#12)

Basic Information

Formula
Li3Ti2CuO6
Alex-ID
agm005234566
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.79
ų
Cell a
6.7200
Å
Cell b
6.7200
Å
Cell c
6.0461
Å
α angle
76.92
°
β angle
76.92
°
γ angle
25.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ti2CuO6
Li
3.00 · 25.0%
Ti
2.00 · 16.7%
Cu
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-2.6455
eV/atom
Corrected total energy
-87.1868
eV
Raw total energy
-82.9730
eV

Electronic Structure

Indirect band gap
0.2284
eV
Direct band gap
0.4424
eV
DOS at Fermi level
0.2826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Li4Ti5O12 Li2TiO3 Cu CuO

Computed at

2023-04-21 15:34:12.891234

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: agm005234566).

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 agm005234566
data_agm005234566
_cell_length_a     6.71999
_cell_length_b     6.71999
_cell_length_c     6.04612
_cell_angle_alpha  76.91948
_cell_angle_beta   76.91948
_cell_angle_gamma  25.36852
_cell_volume       113.78661
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.33897 0.33897 0.32837 1.00000
  Li3 Li 0.66103 0.66103 0.67163 1.00000
  Ti1 Ti 0.34451 0.34451 0.82021 1.00000
  Ti2 Ti 0.65549 0.65549 0.17979 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.82141 0.82141 0.61783 1.00000
  O2 O 0.17102 0.17102 0.94358 1.00000
  O3 O 0.17859 0.17859 0.38217 1.00000
  O4 O 0.51127 0.51127 0.23263 1.00000
  O5 O 0.48873 0.48873 0.76737 1.00000
  O6 O 0.82898 0.82898 0.05642 1.00000
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