K5Rb(FeO3)2
Alexandria ALEXAlex-ID: agm020243271 · Space group: I-42d (#122)
Basic Information
Formula
K5Rb(FeO3)2
Alex-ID
agm020243271
Elements
4
Sites
56
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
1,094.18
ų
Cell a
13.5760
Å
Cell b
13.5760
Å
Cell c
13.5760
Å
α angle
138.33
°
β angle
138.33
°
γ angle
60.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5Rb(FeO3)2
K
20.00 · 35.7%
Rb
4.00 · 7.1%
Fe
8.00 · 14.3%
O
24.00 · 42.9%
Energy & Stability
Energy above hull
0.0145
eV/atom
Formation energy
-1.6982
eV/atom
Corrected total energy
-307.7142
eV
Raw total energy
-268.9953
eV
Electronic Structure
Indirect band gap
2.2087
eV
Direct band gap
2.2087
eV
DOS at Fermi level
0.0000
Total magnetisation
39.9943
μB
Additional Information
Prototype ID
AB2C5D6_12_spg43
Decomposition
K3FeO3 K2RbFeO3
Computed at
2024-11-12 07:23:46.550934
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: agm020243271).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020243271
data_agm020243271
_cell_length_a 13.57598
_cell_length_b 13.57598
_cell_length_c 13.57598
_cell_angle_alpha 138.33323
_cell_angle_beta 138.33323
_cell_angle_gamma 60.39302
_cell_volume 1094.18274
_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 0.99096 0.49096 0.50000 1.00000
K2 K 0.75904 0.75904 0.00000 1.00000
K3 K 0.50904 0.00904 0.50000 1.00000
K4 K 0.24096 0.24096 0.00000 1.00000
K5 K 0.23958 0.24098 0.50454 1.00000
K6 K 0.51042 0.51496 0.50140 1.00000
K7 K 0.73644 0.73504 0.49546 1.00000
K8 K 0.01356 0.00902 0.49860 1.00000
K9 K 0.75902 0.26356 0.99860 1.00000
K10 K 0.99098 0.48958 0.00454 1.00000
K11 K 0.26496 0.76042 0.00140 1.00000
K12 K 0.48504 0.98644 0.99546 1.00000
K13 K 0.25000 0.75000 0.50000 1.00000
K14 K 0.50000 0.50000 0.00000 1.00000
K15 K 0.00000 0.00000 0.00000 1.00000
K16 K 0.75000 0.25000 0.50000 1.00000
K17 K 0.87500 0.03653 0.66153 1.00000
K18 K 0.37500 0.21347 0.33847 1.00000
K19 K 0.78653 0.12500 0.16153 1.00000
K20 K 0.96347 0.62500 0.83847 1.00000
Rb1 Rb 0.32067 0.62500 0.19567 1.00000
Rb2 Rb 0.42933 0.12500 0.80433 1.00000
Rb3 Rb 0.37500 0.57067 0.69567 1.00000
Rb4 Rb 0.87500 0.67933 0.30433 1.00000
Fe1 Fe 0.07511 0.32132 0.15189 1.00000
Fe2 Fe 0.67489 0.32678 0.74621 1.00000
Fe3 Fe 0.16943 0.92322 0.84811 1.00000
Fe4 Fe 0.58057 0.92868 0.25379 1.00000
Fe5 Fe 0.67868 0.83057 0.75379 1.00000
Fe6 Fe 0.07132 0.32511 0.65189 1.00000
Fe7 Fe 0.07678 0.92489 0.24621 1.00000
Fe8 Fe 0.67322 0.41943 0.34811 1.00000
O1 O 0.12111 0.12111 0.00000 1.00000
O2 O 0.62889 0.12889 0.50000 1.00000
O3 O 0.87889 0.87889 0.00000 1.00000
O4 O 0.87111 0.37111 0.50000 1.00000
O5 O 0.87500 0.33816 0.96316 1.00000
O6 O 0.37500 0.91184 0.03684 1.00000
O7 O 0.66184 0.62500 0.53684 1.00000
O8 O 0.08816 0.12500 0.46316 1.00000
O9 O 0.59505 0.79140 0.26543 1.00000
O10 O 0.15495 0.92038 0.69636 1.00000
O11 O 0.52598 0.32962 0.73457 1.00000
O12 O 0.22402 0.45860 0.30364 1.00000
O13 O 0.20860 0.47402 0.80364 1.00000
O14 O 0.54140 0.84505 0.76543 1.00000
O15 O 0.67038 0.40495 0.19636 1.00000
O16 O 0.07962 0.77598 0.23457 1.00000
O17 O 0.07490 0.32987 0.79676 1.00000
O18 O 0.67510 0.97187 0.75498 1.00000
O19 O 0.53311 0.27813 0.20324 1.00000
O20 O 0.21689 0.92013 0.24502 1.00000
O21 O 0.67013 0.46689 0.74502 1.00000
O22 O 0.07987 0.32490 0.29676 1.00000
O23 O 0.72187 0.92510 0.25498 1.00000
O24 O 0.02813 0.78311 0.70324 1.00000
