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LiTiBi2O5

Alexandria ALEX

Alex-ID: agm005149768 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
LiTiBi2O5
Alex-ID
agm005149768
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
254.05
ų
Cell a
3.3475
Å
Cell b
6.9008
Å
Cell c
11.3361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiBi2O5
Li
2.00 · 11.1%
Ti
2.00 · 11.1%
Bi
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1828
eV/atom
Formation energy
-2.1720
eV/atom
Corrected total energy
-123.8198
eV
Raw total energy
-116.7969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Li2TiO3 TiBi2O5 Bi2O3 Bi

Computed at

2023-01-09 15:23:35.354182

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: agm005149768).

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 agm005149768
data_agm005149768
_cell_length_a     3.34753
_cell_length_b     6.90080
_cell_length_c     11.33609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.03690
_cell_volume       254.05135
_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 0.79433 0.58866 0.52296 1.00000
  Li2 Li 0.20567 0.41134 0.02296 1.00000
  Ti1 Ti 0.54220 0.08440 0.93917 1.00000
  Ti2 Ti 0.45780 0.91560 0.43917 1.00000
  Bi1 Bi 0.83082 0.66164 0.81984 1.00000
  Bi2 Bi 0.11087 0.22174 0.65071 1.00000
  Bi3 Bi 0.16918 0.33836 0.31984 1.00000
  Bi4 Bi 0.88913 0.77826 0.15071 1.00000
  O1 O 0.35831 0.71663 0.98400 1.00000
  O2 O 0.67761 0.35523 0.90789 1.00000
  O3 O 0.48946 0.97893 0.79463 1.00000
  O4 O 0.27578 0.55157 0.68544 1.00000
  O5 O 0.95947 0.91894 0.51933 1.00000
  O6 O 0.64169 0.28337 0.48400 1.00000
  O7 O 0.32239 0.64477 0.40789 1.00000
  O8 O 0.51054 0.02107 0.29463 1.00000
  O9 O 0.72422 0.44843 0.18544 1.00000
  O10 O 0.04053 0.08106 0.01933 1.00000
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