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BaBi2O5

Alexandria ALEX

Alex-ID: agm003477239 · Space group: I4/mcm (#140)

Basic Information

Formula
BaBi2O5
Alex-ID
agm003477239
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
258.03
ų
Cell a
6.5186
Å
Cell b
6.5186
Å
Cell c
7.6236
Å
α angle
115.31
°
β angle
115.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBi2O5
Ba
2.00 · 12.5%
Bi
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
-1.7618
eV/atom
Corrected total energy
-97.1402
eV
Raw total energy
-90.1173
eV

Electronic Structure

Indirect band gap
0.0055
eV
Direct band gap
0.1247
eV
DOS at Fermi level
6.4706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Ba(BiO3)2 BaBiO3 Bi2O3

Computed at

2022-02-22 13:15:24.834905

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: agm003477239).

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 agm003477239
data_agm003477239
_cell_length_a     6.51860
_cell_length_b     6.51860
_cell_length_c     7.62365
_cell_angle_alpha  115.31060
_cell_angle_beta   115.31060
_cell_angle_gamma  90.00000
_cell_volume       258.02901
_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 0.75000 0.75000 0.50000 1.00000
  Ba2 Ba 0.25000 0.25000 0.50000 1.00000
  Bi1 Bi 0.17353 0.32647 1.00000 1.00000
  Bi2 Bi 0.67353 0.17353 0.00000 1.00000
  Bi3 Bi 0.32647 0.82647 1.00000 1.00000
  Bi4 Bi 0.82647 0.67353 0.00000 1.00000
  O1 O 0.52859 0.73183 0.76042 1.00000
  O2 O 0.76817 0.97141 0.23958 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.50000 0.50000 0.00000 1.00000
  O5 O 0.23183 0.02859 0.76042 1.00000
  O6 O 0.73183 0.23183 0.76042 1.00000
  O7 O 0.02859 0.52859 0.76042 1.00000
  O8 O 0.26817 0.76817 0.23958 1.00000
  O9 O 0.97141 0.47141 0.23958 1.00000
  O10 O 0.47141 0.26817 0.23958 1.00000
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