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K2Fe(RhO3)2

Alexandria ALEX

Alex-ID: agm010905152 · Space group: C2/m (#12)

Basic Information

Formula
K2Fe(RhO3)2
Alex-ID
agm010905152
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.80
ų
Cell a
7.8141
Å
Cell b
7.8141
Å
Cell c
7.1089
Å
α angle
65.18
°
β angle
114.82
°
γ angle
156.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Fe(RhO3)2
K
2.00 · 18.2%
Fe
1.00 · 9.1%
Rh
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.5633
eV/atom
Corrected total energy
-72.3152
eV
Raw total energy
-65.3684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0603
eV
DOS at Fermi level
5.3371
Total magnetisation
5.4522
μB

Additional Information

Prototype ID

AB2C2D6_1591_spg8

Decomposition

K4(RhO2)7 KFeO2 K(RhO2)4

Computed at

2025-01-03 05:39:32

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: agm010905152).

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 agm010905152
data_agm010905152
_cell_length_a     7.81406
_cell_length_b     7.81406
_cell_length_c     7.10894
_cell_angle_alpha  65.17581
_cell_angle_beta   114.82419
_cell_angle_gamma  156.75174
_cell_volume       154.79697
_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 0.37297 0.62703 0.26068 1.00000
  K2 K 0.62703 0.37297 0.73932 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.16260 0.83740 0.32907 1.00000
  Rh2 Rh 0.83740 0.16260 0.67093 1.00000
  O1 O 0.42629 0.57371 0.68023 1.00000
  O2 O 0.75403 0.24597 0.35312 1.00000
  O3 O 0.09071 0.90929 0.01047 1.00000
  O4 O 0.57371 0.42629 0.31977 1.00000
  O5 O 0.90929 0.09071 0.98953 1.00000
  O6 O 0.24597 0.75403 0.64688 1.00000
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