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Rb4Fe2O

Alexandria ALEX

Alex-ID: agm005265075 · Space group: Fd-3m (#227)

Basic Information

Formula
Rb4Fe2O
Alex-ID
agm005265075
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
1,357.79
ų
Cell a
12.4294
Å
Cell b
12.4294
Å
Cell c
12.4294
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Fe2O
Rb
8.00 · 57.1%
Fe
4.00 · 28.6%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.8759
eV/atom
Formation energy
0.3206
eV/atom
Corrected total energy
-47.0195
eV
Raw total energy
-34.6829
eV

Electronic Structure

Indirect band gap
0.5916
eV
Direct band gap
0.5919
eV
DOS at Fermi level
-0.7224
Total magnetisation
11.9989
μB

Additional Information

Prototype ID

AB2C4_626_spg227

Decomposition

Rb6Fe2O5 Rb Fe

Computed at

2023-05-06 21:08:13.414561

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: agm005265075).

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 agm005265075
data_agm005265075
_cell_length_a     12.42937
_cell_length_b     12.42937
_cell_length_c     12.42937
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1357.78799
_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 0.83235 0.83235 0.83235 1.00000
  Rb2 Rb 0.50294 0.83235 0.83235 1.00000
  Rb3 Rb 0.83235 0.83235 0.50294 1.00000
  Rb4 Rb 0.74706 0.41765 0.41765 1.00000
  Rb5 Rb 0.41765 0.41765 0.41765 1.00000
  Rb6 Rb 0.83235 0.50294 0.83235 1.00000
  Rb7 Rb 0.41765 0.41765 0.74706 1.00000
  Rb8 Rb 0.41765 0.74706 0.41765 1.00000
  Fe1 Fe 0.62500 0.62500 0.62500 1.00000
  Fe2 Fe 0.12500 0.62500 0.62500 1.00000
  Fe3 Fe 0.62500 0.62500 0.12500 1.00000
  Fe4 Fe 0.62500 0.12500 0.62500 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.75000 0.75000 0.75000 1.00000
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