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RbFeBiO4

Alexandria ALEX

Alex-ID: agm005050331 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbFeBiO4
Alex-ID
agm005050331
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
265.87
ų
Cell a
5.9932
Å
Cell b
6.0796
Å
Cell c
7.9350
Å
α angle
90.00
°
β angle
113.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFeBiO4
Rb
2.00 · 14.3%
Fe
2.00 · 14.3%
Bi
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-1.6164
eV/atom
Corrected total energy
-88.9175
eV
Raw total energy
-77.8332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1256
eV
DOS at Fermi level
2.6940
Total magnetisation
8.1685
μB

Additional Information

Prototype ID

ABCD4_700_spg11

Decomposition

RbBiO3 RbFeO2 Fe2O3 Rb2Bi4O7

Computed at

2022-07-16 00:36:04.518657

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: agm005050331).

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 agm005050331
data_agm005050331
_cell_length_a     5.99318
_cell_length_b     6.07957
_cell_length_c     7.93500
_cell_angle_alpha  90.00000
_cell_angle_beta   113.13687
_cell_angle_gamma  90.00000
_cell_volume       265.86526
_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 0.66950 0.75000 0.94065 1.00000
  Rb2 Rb 0.33050 0.25000 0.05935 1.00000
  Fe1 Fe 0.25877 0.75000 0.34086 1.00000
  Fe2 Fe 0.74123 0.25000 0.65914 1.00000
  Bi1 Bi 0.80483 0.75000 0.46700 1.00000
  Bi2 Bi 0.19517 0.25000 0.53300 1.00000
  O1 O 0.97174 0.47549 0.67022 1.00000
  O2 O 0.02826 0.97549 0.32978 1.00000
  O3 O 0.02826 0.52451 0.32978 1.00000
  O4 O 0.97174 0.02451 0.67022 1.00000
  O5 O 0.45568 0.75000 0.20619 1.00000
  O6 O 0.54432 0.25000 0.79381 1.00000
  O7 O 0.51269 0.75000 0.57049 1.00000
  O8 O 0.48731 0.25000 0.42951 1.00000
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