Rb5(FeO3)2

Alexandria ALEX

Alex-ID: agm005672759 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Rb5(FeO3)2

Alex-ID

agm005672759

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

581.90

Å³

Cell a

6.6050

Cell b

6.6050

Cell c

14.7493

α angle

81.73

β angle

81.73

γ angle

66.64

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb5(FeO3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0092

eV/atom

Formation energy

-1.6665

eV/atom

Corrected total energy

-146.3550

Raw total energy

-126.9955

Electronic Structure

Indirect band gap

0.0933

Direct band gap

0.0933

DOS at Fermi level

10.1184

Total magnetisation

18.0000

μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

Rb4Fe2O5 Rb2O3 Rb3FeO3

Computed at

2023-06-20 09:07:11.395585

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: agm005672759).

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 agm005672759
data_agm005672759
_cell_length_a     6.60500
_cell_length_b     6.60500
_cell_length_c     14.74935
_cell_angle_alpha  81.72696
_cell_angle_beta   81.72697
_cell_angle_gamma  66.64221
_cell_volume       581.89750
_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 0.67587 0.21412 0.99617 1.00000
  Rb2 Rb 0.78588 0.32413 0.50383 1.00000
  Rb3 Rb 0.32413 0.78588 0.00383 1.00000
  Rb4 Rb 0.21412 0.67587 0.49617 1.00000
  Rb5 Rb 0.77164 0.92159 0.71246 1.00000
  Rb6 Rb 0.07841 0.22836 0.78754 1.00000
  Rb7 Rb 0.22836 0.07841 0.28754 1.00000
  Rb8 Rb 0.92159 0.77164 0.21246 1.00000
  Rb9 Rb 0.38597 0.61403 0.75000 1.00000
  Rb10 Rb 0.61403 0.38597 0.25000 1.00000
  Fe1 Fe 0.35603 0.09492 0.57361 1.00000
  Fe2 Fe 0.90508 0.64397 0.92639 1.00000
  Fe3 Fe 0.64397 0.90508 0.42639 1.00000
  Fe4 Fe 0.09492 0.35603 0.07361 1.00000
  O1 O 0.11989 0.02698 0.62359 1.00000
  O2 O 0.97302 0.88011 0.87641 1.00000
  O3 O 0.88011 0.97302 0.37641 1.00000
  O4 O 0.02698 0.11989 0.12359 1.00000
  O5 O 0.39161 0.28892 0.64132 1.00000
  O6 O 0.71108 0.60839 0.85868 1.00000
  O7 O 0.60839 0.71108 0.35868 1.00000
  O8 O 0.28892 0.39161 0.14132 1.00000
  O9 O 0.61654 0.81789 0.55746 1.00000
  O10 O 0.18211 0.38346 0.94254 1.00000
  O11 O 0.38346 0.18211 0.44254 1.00000
  O12 O 0.81789 0.61654 0.05746 1.00000

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