Navigation

HEAS Data Platform · Materials Science Database

Rb4Fe2O5

Alexandria ALEX

Alex-ID: agm005263165 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb4Fe2O5
Alex-ID
agm005263165
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
465.70
ų
Cell a
9.6721
Å
Cell b
9.6721
Å
Cell c
7.3601
Å
α angle
85.04
°
β angle
85.04
°
γ angle
135.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Fe2O5
Rb
8.00 · 36.4%
Fe
4.00 · 18.2%
O
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7335
eV/atom
Corrected total energy
-129.3112
eV
Raw total energy
-111.3563
eV

Electronic Structure

Indirect band gap
1.8665
eV
Direct band gap
1.8665
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

A2B4C5_131_spg15

Decomposition

Rb4Fe2O5

Computed at

2023-05-09 04:20:46.746251

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: agm005263165).

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 agm005263165
data_agm005263165
_cell_length_a     9.67207
_cell_length_b     9.67207
_cell_length_c     7.36010
_cell_angle_alpha  85.03912
_cell_angle_beta   85.03912
_cell_angle_gamma  135.96329
_cell_volume       465.70350
_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 0.53314 0.46686 0.75000 1.00000
  Rb2 Rb 0.46686 0.53314 0.25000 1.00000
  Rb3 Rb 0.98007 0.01993 0.75000 1.00000
  Rb4 Rb 0.01993 0.98007 0.25000 1.00000
  Rb5 Rb 0.53242 0.17339 0.11245 1.00000
  Rb6 Rb 0.82661 0.46758 0.38755 1.00000
  Rb7 Rb 0.17339 0.53242 0.61245 1.00000
  Rb8 Rb 0.46758 0.82661 0.88755 1.00000
  Fe1 Fe 0.69436 0.00437 0.40451 1.00000
  Fe2 Fe 0.00437 0.69436 0.90451 1.00000
  Fe3 Fe 0.30564 0.99563 0.59549 1.00000
  Fe4 Fe 0.99563 0.30564 0.09549 1.00000
  O1 O 0.79681 0.64175 0.04130 1.00000
  O2 O 0.72458 0.02281 0.13319 1.00000
  O3 O 0.64175 0.79681 0.54130 1.00000
  O4 O 0.27542 0.97719 0.86681 1.00000
  O5 O 0.02281 0.72458 0.63319 1.00000
  O6 O 0.00000 0.50000 0.00000 1.00000
  O7 O 0.35825 0.20319 0.45870 1.00000
  O8 O 0.97719 0.27542 0.36681 1.00000
  O9 O 0.20319 0.35825 0.95870 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
Get direct link