Navigation

HEAS Data Platform · Materials Science Database

KURhO6

Alexandria ALEX

Alex-ID: agm005069741 · Space group: Imma (#74)

Basic Information

Formula
KURhO6
Alex-ID
agm005069741
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
304.36
ų
Cell a
7.2263
Å
Cell b
7.9023
Å
Cell c
7.5547
Å
α angle
121.53
°
β angle
118.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KURhO6
K
2.00 · 11.1%
U
2.00 · 11.1%
Rh
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-2.3524
eV/atom
Corrected total energy
-141.3260
eV
Raw total energy
-132.8985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.9240
Total magnetisation
1.5457
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

K2U2O7 UO3 KO12 RhO2

Computed at

2022-08-09 13:28:42.578312

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: agm005069741).

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 agm005069741
data_agm005069741
_cell_length_a     7.22632
_cell_length_b     7.90229
_cell_length_c     7.55468
_cell_angle_alpha  121.53412
_cell_angle_beta   118.57232
_cell_angle_gamma  90.00000
_cell_volume       304.35511
_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 0.90357 0.65357 0.80713 1.00000
  K2 K 0.09643 0.34643 0.19287 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.42246 0.67246 0.84491 1.00000
  O2 O 0.80933 0.05933 0.61866 1.00000
  O3 O 0.82512 0.05303 0.24729 1.00000
  O4 O 0.42216 0.69426 0.24729 1.00000
  O5 O 0.42216 0.05303 0.24729 1.00000
  O6 O 0.82512 0.69426 0.24729 1.00000
  O7 O 0.57754 0.32754 0.15509 1.00000
  O8 O 0.19067 0.94067 0.38134 1.00000
  O9 O 0.17488 0.94697 0.75271 1.00000
  O10 O 0.57784 0.30574 0.75271 1.00000
  O11 O 0.57784 0.94697 0.75271 1.00000
  O12 O 0.17488 0.30574 0.75271 1.00000
Get direct link