Navigation

HEAS Data Platform · Materials Science Database

BaLiTi2Bi2O

Alexandria ALEX

Alex-ID: agm005485887 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
BaLiTi2Bi2O
Alex-ID
agm005485887
Elements
5
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
159.89
ų
Cell a
3.9384
Å
Cell b
4.9511
Å
Cell c
8.1997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiTi2Bi2O
Ba
1.00 · 14.3%
Li
1.00 · 14.3%
Ti
2.00 · 28.6%
Bi
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.5180
eV/atom
Formation energy
-0.7482
eV/atom
Corrected total energy
-37.5841
eV
Raw total energy
-36.8818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
3.6815
Total magnetisation
0.2656
μB

Additional Information

Prototype ID

ABCD2E2_18_spg47

Decomposition

Ba2Bi3 TiO Ba(LiBi)2 BaTi3Bi5 Ti2O

Computed at

2023-03-17 23:26:01.035296

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: agm005485887).

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 agm005485887
data_agm005485887
_cell_length_a     3.93836
_cell_length_b     4.95115
_cell_length_c     8.19970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.88918
_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 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.25689 1.00000
  Bi2 Bi 0.00000 0.00000 0.74311 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
Get direct link