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K5Rh2O5

Alexandria ALEX

Alex-ID: agm005646745 · Space group: Cm (#8)

Basic Information

Formula
K5Rh2O5
Alex-ID
agm005646745
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
238.86
ų
Cell a
3.8649
Å
Cell b
6.1005
Å
Cell c
11.4596
Å
α angle
110.11
°
β angle
90.02
°
γ angle
108.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Rh2O5
K
5.00 · 41.7%
Rh
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1986
eV/atom
Formation energy
-1.1868
eV/atom
Corrected total energy
-59.2465
eV
Raw total energy
-55.7351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.1256
Total magnetisation
-0.2022
μB

Additional Information

Prototype ID

A2B5C5_187_spg8

Decomposition

K3RhO3 Rh

Computed at

2023-06-20 16:53:50.807303

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: agm005646745).

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 agm005646745
data_agm005646745
_cell_length_a     3.86485
_cell_length_b     6.10051
_cell_length_c     11.45964
_cell_angle_alpha  110.10994
_cell_angle_beta   90.02236
_cell_angle_gamma  108.45000
_cell_volume       238.86184
_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 0.50939 0.01928 0.50625 1.00000
  K2 K 0.61232 0.22375 0.04950 1.00000
  K3 K 0.74287 0.48697 0.36817 1.00000
  K4 K 0.27269 0.54551 0.64173 1.00000
  K5 K 0.32228 0.64292 0.95024 1.00000
  Rh1 Rh 0.00603 0.01174 0.78219 1.00000
  Rh2 Rh 0.99624 0.99284 0.23845 1.00000
  O1 O 0.11546 0.23166 0.41548 1.00000
  O2 O 0.56310 0.12602 0.79552 1.00000
  O3 O 0.48159 0.96366 0.21554 1.00000
  O4 O 0.91101 0.82262 0.60247 1.00000
  O5 O 0.96702 0.93302 0.93445 1.00000
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