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Li2Ti3BiO8

Alexandria ALEX

Alex-ID: agm005274392 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ti3BiO8
Alex-ID
agm005274392
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.95
ų
Cell a
6.6931
Å
Cell b
6.6931
Å
Cell c
6.6931
Å
α angle
53.34
°
β angle
53.34
°
γ angle
53.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ti3BiO8
Li
2.00 · 14.3%
Ti
3.00 · 21.4%
Bi
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-2.8677
eV/atom
Corrected total energy
-111.2075
eV
Raw total energy
-105.5891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7204
Total magnetisation
0.8127
μB

Additional Information

Prototype ID

AB2C3D8_5_spg160

Decomposition

Li4Ti5O12 Ti3(BiO3)4 Bi

Computed at

2023-05-06 15:51:53.041111

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: agm005274392).

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 agm005274392
data_agm005274392
_cell_length_a     6.69308
_cell_length_b     6.69308
_cell_length_c     6.69308
_cell_angle_alpha  53.33831
_cell_angle_beta   53.33831
_cell_angle_gamma  53.33831
_cell_volume       178.94617
_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 0.90895 0.90895 0.90895 1.00000
  Li2 Li 0.09105 0.09105 0.09105 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  O1 O 0.29101 0.75560 0.75560 1.00000
  O2 O 0.75560 0.75560 0.29101 1.00000
  O3 O 0.27399 0.27399 0.27399 1.00000
  O4 O 0.75560 0.29101 0.75560 1.00000
  O5 O 0.24440 0.70899 0.24440 1.00000
  O6 O 0.72601 0.72601 0.72601 1.00000
  O7 O 0.24440 0.24440 0.70899 1.00000
  O8 O 0.70899 0.24440 0.24440 1.00000
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