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RbBa2Bi2O7

Alexandria ALEX

Alex-ID: agm031877758 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
RbBa2Bi2O7
Alex-ID
agm031877758
Elements
4
Sites
12
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
215.40
ų
Cell a
11.6633
Å
Cell b
11.6633
Å
Cell c
11.6633
Å
α angle
158.37
°
β angle
158.37
°
γ angle
30.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa2Bi2O7
Rb
1.00 · 8.3%
Ba
2.00 · 16.7%
Bi
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1109
eV/atom
Corrected total energy
-72.6133
eV
Raw total energy
-67.6973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_553_spg107

Decomposition

RbBa2BiO5 Rb3BiO4 BaBiO3 Rb2O3

Computed at

2024-12-29 00:49:23

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: agm031877758).

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 agm031877758
data_agm031877758
_cell_length_a     11.66334
_cell_length_b     11.66334
_cell_length_c     11.66334
_cell_angle_alpha  158.37187
_cell_angle_beta   158.37187
_cell_angle_gamma  30.77410
_cell_volume       215.39983
_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 0.31109 0.31109 0.00000 1.00000
  Ba1 Ba 0.49395 0.49395 0.00000 1.00000
  Ba2 Ba 0.68708 0.68708 0.00000 1.00000
  Bi1 Bi 0.09569 0.09569 0.00000 1.00000
  Bi2 Bi 0.89627 0.89627 0.00000 1.00000
  O1 O 0.18949 0.18949 0.00000 1.00000
  O2 O 0.80258 0.80258 0.00000 1.00000
  O3 O 0.59679 0.09679 0.50000 1.00000
  O4 O 0.09679 0.59679 0.50000 1.00000
  O5 O 0.41079 0.91079 0.50000 1.00000
  O6 O 0.91079 0.41079 0.50000 1.00000
  O7 O 0.00026 0.00026 0.00000 1.00000
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