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Ba3LiTi3O8

Alexandria ALEX

Alex-ID: agm005282297 · Space group: P1 (#1)

Basic Information

Formula
Ba3LiTi3O8
Alex-ID
agm005282297
Elements
4
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
237.29
ų
Cell a
5.5883
Å
Cell b
6.4492
Å
Cell c
7.4948
Å
α angle
103.88
°
β angle
88.62
°
γ angle
114.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3LiTi3O8
Ba
3.00 · 20.0%
Li
1.00 · 6.7%
Ti
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-3.0451
eV/atom
Corrected total energy
-116.7082
eV
Raw total energy
-111.0899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0696
eV
DOS at Fermi level
2.8838
Total magnetisation
0.9215
μB

Additional Information

Prototype ID

AB3C3D8_54_spg1

Decomposition

LiTiO2 Ti2O Ba2TiO4 Li4TiO4

Computed at

2023-05-06 22:43:07.019202

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: agm005282297).

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 agm005282297
data_agm005282297
_cell_length_a     5.58830
_cell_length_b     6.44917
_cell_length_c     7.49481
_cell_angle_alpha  103.88437
_cell_angle_beta   88.61742
_cell_angle_gamma  114.72611
_cell_volume       237.28732
_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
  Ba1 Ba 0.04016 0.06381 0.95595 1.00000
  Ba2 Ba 0.70592 0.41076 0.29604 1.00000
  Ba3 Ba 0.31707 0.61654 0.68047 1.00000
  Li1 Li 0.49182 0.00851 0.51323 1.00000
  Ti1 Ti 0.99585 0.02923 0.45388 1.00000
  Ti2 Ti 0.71715 0.39751 0.82579 1.00000
  Ti3 Ti 0.35653 0.71196 0.14977 1.00000
  O1 O 0.48647 0.47696 0.99874 1.00000
  O2 O 0.81080 0.61928 0.69793 1.00000
  O3 O 0.48004 0.94694 0.03291 1.00000
  O4 O 0.83450 0.16743 0.66434 1.00000
  O5 O 0.16264 0.82248 0.35694 1.00000
  O6 O 0.00422 0.49128 0.01110 1.00000
  O7 O 0.13000 0.26645 0.34072 1.00000
  O8 O 0.63347 0.80419 0.35551 1.00000
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