Navigation

HEAS Data Platform · Materials Science Database

KRbFeO3

Alexandria ALEX

Alex-ID: agm002228577 · Space group: C2/c (#15)

Basic Information

Formula
KRbFeO3
Alex-ID
agm002228577
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.90
ų
Cell a
5.4754
Å
Cell b
6.2243
Å
Cell c
6.9285
Å
α angle
63.15
°
β angle
85.87
°
γ angle
80.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbFeO3
O
6.00 · 50.0%
K
2.00 · 16.7%
Fe
2.00 · 16.7%
Rb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-1.6700
eV/atom
Corrected total energy
-70.8546
eV
Raw total energy
-61.1749
eV

Electronic Structure

Indirect band gap
0.6128
eV
Direct band gap
0.7079
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD3_54_spg15

Decomposition

RbFeO2 K4Fe2O5 Rb2O3

Computed at

2018-07-20 20:52:49

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: agm002228577).

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 agm002228577
data_agm002228577
_cell_length_a     5.47543
_cell_length_b     6.22426
_cell_length_c     6.92854
_cell_angle_alpha  63.14885
_cell_angle_beta   85.86853
_cell_angle_gamma  80.70033
_cell_volume       207.90029
_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
  O1 O 0.00815 0.84769 0.92533 1.00000
  O2 O 0.49152 0.22780 0.92402 1.00000
  O3 O 0.25039 0.19540 0.60774 1.00000
  O4 O 0.99185 0.15231 0.07467 1.00000
  O5 O 0.50847 0.77220 0.07598 1.00000
  O6 O 0.74961 0.80460 0.39226 1.00000
  K1 K 0.74940 0.58982 0.82223 1.00000
  K2 K 0.25060 0.41018 0.17777 1.00000
  Fe1 Fe 0.24998 0.05007 0.89973 1.00000
  Fe2 Fe 0.75002 0.94993 0.10027 1.00000
  Rb1 Rb 0.75008 0.24512 0.51151 1.00000
  Rb2 Rb 0.24992 0.75488 0.48849 1.00000
Get direct link