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Rb6Bi2O

Alexandria ALEX

Alex-ID: agm005776613 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb6Bi2O
Alex-ID
agm005776613
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
797.11
ų
Cell a
8.2522
Å
Cell b
8.2436
Å
Cell c
11.7173
Å
α angle
90.00
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Bi2O
Rb
12.00 · 66.7%
Bi
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
-0.5632
eV/atom
Corrected total energy
-47.1891
eV
Raw total energy
-45.7845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.7248
Total magnetisation
4.1252
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Rb3Bi Rb3BiO3

Computed at

2023-07-09 03:33:30.641645

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: agm005776613).

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 agm005776613
data_agm005776613
_cell_length_a     8.25220
_cell_length_b     8.24362
_cell_length_c     11.71735
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97503
_cell_angle_gamma  90.00000
_cell_volume       797.10780
_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 0.00003 0.99990 0.26936 1.00000
  Rb2 Rb 0.76872 0.76887 0.50020 1.00000
  Rb3 Rb 0.73096 0.73155 0.99992 1.00000
  Rb4 Rb 0.76904 0.23155 0.50008 1.00000
  Rb5 Rb 0.73128 0.26887 0.99980 1.00000
  Rb6 Rb 0.49997 0.49990 0.23064 1.00000
  Rb7 Rb 0.99997 0.00010 0.73064 1.00000
  Rb8 Rb 0.23128 0.23113 0.49980 1.00000
  Rb9 Rb 0.26904 0.26845 0.00008 1.00000
  Rb10 Rb 0.23096 0.76845 0.49992 1.00000
  Rb11 Rb 0.26872 0.73113 0.00020 1.00000
  Rb12 Rb 0.50003 0.50010 0.76936 1.00000
  Bi1 Bi 0.99990 0.50005 0.75008 1.00000
  Bi2 Bi 0.50010 0.00005 0.74992 1.00000
  Bi3 Bi 0.49990 0.99995 0.25008 1.00000
  Bi4 Bi 0.00010 0.49995 0.24992 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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