K2Rb(FeO2)3
Alexandria ALEXAlex-ID: agm071291940 · Space group: P4_332 (#212)
Basic Information
Formula
K2Rb(FeO2)3
Alex-ID
agm071291940
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
870.96
ų
Cell a
9.5499
Å
Cell b
9.5499
Å
Cell c
9.5499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Rb(FeO2)3
K
8.00 · 16.7%
Rb
4.00 · 8.3%
Fe
12.00 · 25.0%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.2981
eV/atom
Formation energy
-1.5533
eV/atom
Corrected total energy
-307.7951
eV
Raw total energy
-258.1441
eV
Electronic Structure
Indirect band gap
0.3886
eV
Direct band gap
0.3903
eV
DOS at Fermi level
3.8925
Total magnetisation
36.0317
μB
Additional Information
Prototype ID
AB2C3D6_635_spg212
Decomposition
RbFeO2 KFeO2
Computed at
2024-08-07 05:25:14.299449
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: agm071291940).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071291940
data_agm071291940
_cell_length_a 9.54989
_cell_length_b 9.54989
_cell_length_c 9.54989
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 870.95507
_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
K1 K 0.97466 0.97466 0.97466 1.00000
K2 K 0.52534 0.02534 0.47466 1.00000
K3 K 0.02534 0.47466 0.52534 1.00000
K4 K 0.47466 0.52534 0.02534 1.00000
K5 K 0.22466 0.72466 0.77534 1.00000
K6 K 0.27534 0.27534 0.27534 1.00000
K7 K 0.72466 0.77534 0.22466 1.00000
K8 K 0.77534 0.22466 0.72466 1.00000
Rb1 Rb 0.62500 0.62500 0.62500 1.00000
Rb2 Rb 0.87500 0.37500 0.12500 1.00000
Rb3 Rb 0.37500 0.12500 0.87500 1.00000
Rb4 Rb 0.12500 0.87500 0.37500 1.00000
Fe1 Fe 0.12500 0.37588 0.87412 1.00000
Fe2 Fe 0.37500 0.62412 0.37412 1.00000
Fe3 Fe 0.87500 0.87588 0.62588 1.00000
Fe4 Fe 0.62500 0.12412 0.12588 1.00000
Fe5 Fe 0.87412 0.12500 0.37588 1.00000
Fe6 Fe 0.37412 0.37500 0.62412 1.00000
Fe7 Fe 0.62588 0.87500 0.87588 1.00000
Fe8 Fe 0.12588 0.62500 0.12412 1.00000
Fe9 Fe 0.37588 0.87412 0.12500 1.00000
Fe10 Fe 0.62412 0.37412 0.37500 1.00000
Fe11 Fe 0.87588 0.62588 0.87500 1.00000
Fe12 Fe 0.12412 0.12588 0.62500 1.00000
O1 O 0.84108 0.94149 0.44152 1.00000
O2 O 0.65892 0.05851 0.94152 1.00000
O3 O 0.15892 0.44149 0.05848 1.00000
O4 O 0.34108 0.55851 0.55848 1.00000
O5 O 0.44152 0.84108 0.94149 1.00000
O6 O 0.94152 0.65892 0.05851 1.00000
O7 O 0.05848 0.15892 0.44149 1.00000
O8 O 0.55848 0.34108 0.55851 1.00000
O9 O 0.94149 0.44152 0.84108 1.00000
O10 O 0.05851 0.94152 0.65892 1.00000
O11 O 0.44149 0.05848 0.15892 1.00000
O12 O 0.55851 0.55848 0.34108 1.00000
O13 O 0.19149 0.59108 0.30848 1.00000
O14 O 0.30851 0.40892 0.80848 1.00000
O15 O 0.69149 0.90892 0.69152 1.00000
O16 O 0.80851 0.09108 0.19152 1.00000
O17 O 0.09108 0.19152 0.80851 1.00000
O18 O 0.90892 0.69152 0.69149 1.00000
O19 O 0.40892 0.80848 0.30851 1.00000
O20 O 0.59108 0.30848 0.19149 1.00000
O21 O 0.69152 0.69149 0.90892 1.00000
O22 O 0.19152 0.80851 0.09108 1.00000
O23 O 0.30848 0.19149 0.59108 1.00000
O24 O 0.80848 0.30851 0.40892 1.00000
