Rb5(FeO2)3

Alexandria ALEX

Alex-ID: agm005259833 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula

Rb5(FeO2)3

Alex-ID

agm005259833

Elements

Sites

Space group

I-42d (#122)

Crystal system

tetragonal

Volume

586.42

Å³

Cell a

9.7770

Cell b

9.7770

Cell c

9.7770

α angle

126.32

β angle

126.32

γ angle

79.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb5(FeO2)3

10.00 · 35.7%

6.00 · 21.4%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0154

eV/atom

Formation energy

-1.6243

eV/atom

Corrected total energy

-165.4296

Raw total energy

-140.6041

Electronic Structure

Indirect band gap

1.7235

Direct band gap

1.7235

DOS at Fermi level

0.0000

Total magnetisation

25.9966

μB

Additional Information

Prototype ID

A3B5C6_12_spg122

Decomposition

Rb2Fe2O3 Rb3FeO3

Computed at

2022-12-13 02:48:44.047852

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: agm005259833).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005259833
data_agm005259833
_cell_length_a     9.77696
_cell_length_b     9.77696
_cell_length_c     9.77696
_cell_angle_alpha  126.32458
_cell_angle_beta   126.32458
_cell_angle_gamma  79.35532
_cell_volume       586.42424
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Rb3 Rb 0.24374 0.24374 0.00000 1.00000
  Rb4 Rb 0.50626 0.00626 0.50000 1.00000
  Rb5 Rb 0.75626 0.75626 0.00000 1.00000
  Rb6 Rb 0.99374 0.49374 0.50000 1.00000
  Rb7 Rb 0.87500 0.84305 0.46805 1.00000
  Rb8 Rb 0.37500 0.40695 0.53195 1.00000
  Rb9 Rb 0.59305 0.12500 0.96805 1.00000
  Rb10 Rb 0.15695 0.62500 0.03195 1.00000
  Fe1 Fe 0.87500 0.36665 0.99165 1.00000
  Fe2 Fe 0.37500 0.88335 0.00835 1.00000
  Fe3 Fe 0.11665 0.12500 0.49165 1.00000
  Fe4 Fe 0.63335 0.62500 0.50835 1.00000
  Fe5 Fe 0.50000 0.50000 0.00000 1.00000
  Fe6 Fe 0.25000 0.75000 0.50000 1.00000
  O1 O 0.10181 0.51601 0.26760 1.00000
  O2 O 0.64819 0.41579 0.91420 1.00000
  O3 O 0.24841 0.83421 0.73240 1.00000
  O4 O 0.50159 0.73399 0.08580 1.00000
  O5 O 0.16579 0.89819 0.41420 1.00000
  O6 O 0.58421 0.49841 0.23240 1.00000
  O7 O 0.48399 0.75159 0.58580 1.00000
  O8 O 0.26601 0.35181 0.76760 1.00000
  O9 O 0.87500 0.15367 0.77867 1.00000
  O10 O 0.37500 0.09633 0.22133 1.00000
  O11 O 0.90367 0.12500 0.27867 1.00000
  O12 O 0.84633 0.62500 0.72133 1.00000

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