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Li2Ti3CdO8

Alexandria ALEX

Alex-ID: agm040366331 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Li2Ti3CdO8
Alex-ID
agm040366331
Elements
4
Sites
56
Space group
P2_13 (#198)
Crystal system
cubic
Volume
648.95
ų
Cell a
8.6577
Å
Cell b
8.6577
Å
Cell c
8.6577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ti3CdO8
Li
8.00 · 14.3%
Ti
12.00 · 21.4%
Cd
4.00 · 7.1%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-2.9843
eV/atom
Corrected total energy
-439.5249
eV
Raw total energy
-417.0516
eV

Electronic Structure

Indirect band gap
3.1837
eV
Direct band gap
3.2121
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_822_spg198

Decomposition

Li2TiO3 Li4Ti5O12 TiCdO3

Computed at

2024-11-02 00:56:27.804181

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: agm040366331).

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 agm040366331
data_agm040366331
_cell_length_a     8.65773
_cell_length_b     8.65773
_cell_length_c     8.65773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       648.95140
_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 0.50084 0.99916 0.00084 1.00000
  Li2 Li 0.62145 0.37855 0.87855 1.00000
  Li3 Li 0.87855 0.62145 0.37855 1.00000
  Li4 Li 0.99916 0.00084 0.50084 1.00000
  Li5 Li 0.00084 0.50084 0.99916 1.00000
  Li6 Li 0.12145 0.12145 0.12145 1.00000
  Li7 Li 0.37855 0.87855 0.62145 1.00000
  Li8 Li 0.49916 0.49916 0.49916 1.00000
  Ti1 Ti 0.62668 0.12973 0.62752 1.00000
  Ti2 Ti 0.62973 0.87248 0.37332 1.00000
  Ti3 Ti 0.62752 0.62668 0.12973 1.00000
  Ti4 Ti 0.87248 0.37332 0.62973 1.00000
  Ti5 Ti 0.87027 0.12752 0.87332 1.00000
  Ti6 Ti 0.87332 0.87027 0.12752 1.00000
  Ti7 Ti 0.12668 0.37027 0.37248 1.00000
  Ti8 Ti 0.12973 0.62752 0.62668 1.00000
  Ti9 Ti 0.12752 0.87332 0.87027 1.00000
  Ti10 Ti 0.37248 0.12668 0.37027 1.00000
  Ti11 Ti 0.37027 0.37248 0.12668 1.00000
  Ti12 Ti 0.37332 0.62973 0.87248 1.00000
  Cd1 Cd 0.75459 0.25459 0.24541 1.00000
  Cd2 Cd 0.74541 0.74541 0.74541 1.00000
  Cd3 Cd 0.25459 0.24541 0.75459 1.00000
  Cd4 Cd 0.24541 0.75459 0.25459 1.00000
  O1 O 0.59267 0.62471 0.89864 1.00000
  O2 O 0.61124 0.11124 0.38876 1.00000
  O3 O 0.60136 0.40733 0.12471 1.00000
  O4 O 0.61918 0.65414 0.35582 1.00000
  O5 O 0.62471 0.89864 0.59267 1.00000
  O6 O 0.64418 0.11918 0.84586 1.00000
  O7 O 0.63632 0.86368 0.13632 1.00000
  O8 O 0.65414 0.35582 0.61918 1.00000
  O9 O 0.84586 0.64418 0.11918 1.00000
  O10 O 0.86368 0.13632 0.63632 1.00000
  O11 O 0.85582 0.88082 0.34586 1.00000
  O12 O 0.87529 0.10136 0.09267 1.00000
  O13 O 0.88082 0.34586 0.85582 1.00000
  O14 O 0.89864 0.59267 0.62471 1.00000
  O15 O 0.88876 0.88876 0.88876 1.00000
  O16 O 0.90733 0.37529 0.39864 1.00000
  O17 O 0.09267 0.87529 0.10136 1.00000
  O18 O 0.11124 0.38876 0.61124 1.00000
  O19 O 0.10136 0.09267 0.87529 1.00000
  O20 O 0.11918 0.84586 0.64418 1.00000
  O21 O 0.12471 0.60136 0.40733 1.00000
  O22 O 0.14418 0.38082 0.15414 1.00000
  O23 O 0.13632 0.63632 0.86368 1.00000
  O24 O 0.15414 0.14418 0.38082 1.00000
  O25 O 0.34586 0.85582 0.88082 1.00000
  O26 O 0.36368 0.36368 0.36368 1.00000
  O27 O 0.35582 0.61918 0.65414 1.00000
  O28 O 0.37529 0.39864 0.90733 1.00000
  O29 O 0.38082 0.15414 0.14418 1.00000
  O30 O 0.39864 0.90733 0.37529 1.00000
  O31 O 0.38876 0.61124 0.11124 1.00000
  O32 O 0.40733 0.12471 0.60136 1.00000
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