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Ba2LiTiO4

Alexandria ALEX

Alex-ID: agm004763142 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Ba2LiTiO4
Alex-ID
agm004763142
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
267.35
ų
Cell a
4.7896
Å
Cell b
6.2910
Å
Cell c
9.8895
Å
α angle
84.71
°
β angle
75.99
°
γ angle
67.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiTiO4
Ba
4.00 · 25.0%
Li
2.00 · 12.5%
Ti
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2258
eV/atom
Formation energy
-2.7665
eV/atom
Corrected total energy
-111.2375
eV
Raw total energy
-105.6192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6996
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Ba2TiO4 Li4TiO4 Ba

Computed at

2022-07-16 23:58:35.714965

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: agm004763142).

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 agm004763142
data_agm004763142
_cell_length_a     4.78959
_cell_length_b     6.29096
_cell_length_c     9.88949
_cell_angle_alpha  84.71087
_cell_angle_beta   75.98622
_cell_angle_gamma  67.62468
_cell_volume       267.34538
_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 0.17353 0.00000 0.65293 1.00000
  Ba2 Ba 0.82647 1.00000 0.34707 1.00000
  Ba3 Ba 0.57647 0.50000 0.84707 1.00000
  Ba4 Ba 0.92353 0.50000 0.15293 1.00000
  Li1 Li 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.25000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  O1 O 0.30970 0.79964 0.09153 1.00000
  O2 O 0.20087 0.20036 0.90847 1.00000
  O3 O 0.89066 0.79964 0.90847 1.00000
  O4 O 0.59876 0.20036 0.09153 1.00000
  O5 O 0.44030 0.70036 0.40847 1.00000
  O6 O 0.54913 0.29964 0.59153 1.00000
  O7 O 0.85934 0.70036 0.59153 1.00000
  O8 O 0.15124 0.29964 0.40847 1.00000
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