RbBa3(BiO3)4

Alexandria ALEX

Alex-ID: agm045351250 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula

RbBa3(BiO3)4

Alex-ID

agm045351250

Elements

Sites

Space group

Pmm2 (#25)

Crystal system

orthorhombic

Volume

338.01

Å³

Cell a

6.1941

Cell b

6.2330

Cell c

8.7550

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbBa3(BiO3)4

1.00 · 5.0%

3.00 · 15.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.0732

eV/atom

Corrected total energy

-123.2221

Raw total energy

-114.7946

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.6727

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D12_98_spg2

Decomposition

RbBa3(BiO3)4

Computed at

2024-12-22 16:19:37

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: agm045351250).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm045351250
data_agm045351250
_cell_length_a     6.19414
_cell_length_b     6.23296
_cell_length_c     8.75503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.01228
_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
  Rb1 Rb 0.50000 0.00613 0.00000 1.00000
  Ba1 Ba 0.00000 0.49377 0.50000 1.00000
  Ba2 Ba 0.50000 0.99622 0.50000 1.00000
  Ba3 Ba 0.00000 0.49377 0.00000 1.00000
  Bi1 Bi 0.00000 0.99827 0.75110 1.00000
  Bi2 Bi 0.50000 0.50035 0.24940 1.00000
  Bi3 Bi 0.00000 0.99827 0.24890 1.00000
  Bi4 Bi 0.50000 0.50035 0.75060 1.00000
  O1 O 0.00000 0.04499 0.50000 1.00000
  O2 O 0.50000 0.53961 0.00000 1.00000
  O3 O 0.00000 0.94341 0.00000 1.00000
  O4 O 0.50000 0.44371 0.50000 1.00000
  O5 O 0.76036 0.26377 0.76595 1.00000
  O6 O 0.24981 0.74651 0.28566 1.00000
  O7 O 0.75019 0.74651 0.71434 1.00000
  O8 O 0.23964 0.26377 0.23405 1.00000
  O9 O 0.23964 0.26377 0.76595 1.00000
  O10 O 0.75019 0.74651 0.28566 1.00000
  O11 O 0.24981 0.74651 0.71434 1.00000
  O12 O 0.76036 0.26377 0.23405 1.00000

Get direct link