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Ba5(BiO)2

Alexandria ALEX

Alex-ID: agm009786161 · Space group: Ima2 (#46)

Basic Information

Formula
Ba5(BiO)2
Alex-ID
agm009786161
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
669.50
ų
Cell a
12.5840
Å
Cell b
12.5840
Å
Cell c
12.5840
Å
α angle
144.69
°
β angle
144.24
°
γ angle
51.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(BiO)2
Ba
10.00 · 55.6%
Bi
4.00 · 22.2%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-1.7931
eV/atom
Corrected total energy
-86.8592
eV
Raw total energy
-84.0501
eV

Electronic Structure

Indirect band gap
0.8690
eV
Direct band gap
0.8776
eV
DOS at Fermi level
-0.0600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

Ba4Bi2O BaO

Computed at

2024-03-11 07:34:42.086788

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: agm009786161).

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 agm009786161
data_agm009786161
_cell_length_a     12.58403
_cell_length_b     12.58403
_cell_length_c     12.58403
_cell_angle_alpha  144.69290
_cell_angle_beta   144.24089
_cell_angle_gamma  51.13062
_cell_volume       669.49883
_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 0.75616 0.74932 0.49691 1.00000
  Ba2 Ba 0.24384 0.74075 0.99316 1.00000
  Ba3 Ba 0.75241 0.24932 0.99316 1.00000
  Ba4 Ba 0.24759 0.24075 0.49691 1.00000
  Ba5 Ba 0.38613 0.83593 0.50943 1.00000
  Ba6 Ba 0.61387 0.12330 0.44980 1.00000
  Ba7 Ba 0.82649 0.33593 0.44980 1.00000
  Ba8 Ba 0.17351 0.62330 0.50943 1.00000
  Ba9 Ba 0.11826 0.11510 0.73336 1.00000
  Ba10 Ba 0.88174 0.61510 0.99684 1.00000
  Bi1 Bi 0.39316 0.38889 0.00570 1.00000
  Bi2 Bi 0.60684 0.61254 0.99573 1.00000
  Bi3 Bi 0.88319 0.88889 0.99573 1.00000
  Bi4 Bi 0.11681 0.11254 0.00570 1.00000
  O1 O 0.50000 0.99334 0.49334 1.00000
  O2 O 0.00000 0.49334 0.49334 1.00000
  O3 O 0.17405 0.77683 0.45088 1.00000
  O4 O 0.82595 0.27683 0.60278 1.00000
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