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Rb3(FeO2)2

Alexandria ALEX

Alex-ID: agm005643457 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(FeO2)2
Alex-ID
agm005643457
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
345.53
ų
Cell a
6.0253
Å
Cell b
7.7782
Å
Cell c
7.7782
Å
α angle
71.50
°
β angle
88.56
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(FeO2)2
Rb
6.00 · 33.3%
Fe
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-1.6384
eV/atom
Corrected total energy
-108.8125
eV
Raw total energy
-92.2622
eV

Electronic Structure

Indirect band gap
1.3860
eV
Direct band gap
1.3860
eV
DOS at Fermi level
-0.0002
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

Rb4Fe2O5 Rb2Fe2O3

Computed at

2023-06-27 20:25:18.080388

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: agm005643457).

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 agm005643457
data_agm005643457
_cell_length_a     6.02528
_cell_length_b     7.77823
_cell_length_c     7.77823
_cell_angle_alpha  71.49922
_cell_angle_beta   88.56496
_cell_angle_gamma  88.56495
_cell_volume       345.53057
_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 0.95291 0.97309 0.25765 1.00000
  Rb2 Rb 0.54709 0.74235 0.02691 1.00000
  Rb3 Rb 0.04709 0.02691 0.74235 1.00000
  Rb4 Rb 0.45291 0.25765 0.97309 1.00000
  Rb5 Rb 0.25000 0.59447 0.40553 1.00000
  Rb6 Rb 0.75000 0.40553 0.59447 1.00000
  Fe1 Fe 0.43878 0.16864 0.40114 1.00000
  Fe2 Fe 0.06122 0.59886 0.83136 1.00000
  Fe3 Fe 0.56122 0.83136 0.59886 1.00000
  Fe4 Fe 0.93878 0.40114 0.16864 1.00000
  O1 O 0.47970 0.94002 0.33636 1.00000
  O2 O 0.02030 0.66364 0.05998 1.00000
  O3 O 0.52030 0.05998 0.66364 1.00000
  O4 O 0.97970 0.33636 0.94002 1.00000
  O5 O 0.13101 0.26193 0.36762 1.00000
  O6 O 0.36899 0.63238 0.73807 1.00000
  O7 O 0.86899 0.73807 0.63238 1.00000
  O8 O 0.63101 0.36762 0.26193 1.00000
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