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Ba2BiO

Alexandria ALEX

Alex-ID: agm005690701 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ba2BiO
Alex-ID
agm005690701
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
301.82
ų
Cell a
6.5044
Å
Cell b
7.5809
Å
Cell c
7.7105
Å
α angle
109.20
°
β angle
103.42
°
γ angle
112.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2BiO
Ba
4.00 · 50.0%
Bi
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-1.7580
eV/atom
Corrected total energy
-39.4329
eV
Raw total energy
-38.0283
eV

Electronic Structure

Indirect band gap
0.0228
eV
Direct band gap
0.1491
eV
DOS at Fermi level
1.4801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2029_spg15

Decomposition

Ba5Bi3O Ba2Bi3 BaO

Computed at

2023-07-13 06:03:37.720095

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: agm005690701).

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 agm005690701
data_agm005690701
_cell_length_a     6.50435
_cell_length_b     7.58089
_cell_length_c     7.71050
_cell_angle_alpha  109.19984
_cell_angle_beta   103.42195
_cell_angle_gamma  112.69433
_cell_volume       301.82186
_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 0.48801 0.10733 0.30898 1.00000
  Ba2 Ba 0.82097 0.70165 0.30898 1.00000
  Ba3 Ba 0.51199 0.89267 0.69102 1.00000
  Ba4 Ba 0.17903 0.29835 0.69102 1.00000
  Bi1 Bi 0.06888 0.31888 0.13777 1.00000
  Bi2 Bi 0.93112 0.68112 0.86223 1.00000
  O1 O 0.74429 0.99429 0.48858 1.00000
  O2 O 0.25571 0.00571 0.51142 1.00000
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