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BaLiTi2Bi2O

Alexandria ALEX

Alex-ID: agm005288144 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
BaLiTi2Bi2O
Alex-ID
agm005288144
Elements
5
Sites
7
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
161.49
ų
Cell a
4.1547
Å
Cell b
4.1547
Å
Cell c
9.3555
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
0.1144
eV/atom
Formation energy
-1.1518
eV/atom
Corrected total energy
-40.4095
eV
Raw total energy
-39.7072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6939
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD2E2_24_spg99

Decomposition

Ba2Bi3 TiO Ba(LiBi)2 BaTi3Bi5 Ti2O

Computed at

2023-04-20 23:36:04.828301

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: agm005288144).

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 agm005288144
data_agm005288144
_cell_length_a     4.15466
_cell_length_b     4.15466
_cell_length_c     9.35545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.48619
_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 0.43954 1.00000
  Li1 Li 0.50000 0.50000 0.79416 1.00000
  Ti1 Ti 0.00000 0.50000 0.01328 1.00000
  Ti2 Ti 0.50000 0.00000 0.01328 1.00000
  Bi1 Bi 0.00000 0.00000 0.23628 1.00000
  Bi2 Bi 0.00000 0.00000 0.76053 1.00000
  O1 O 0.50000 0.50000 0.00007 1.00000
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