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K7Rb(RhO3)2

Alexandria ALEX

Alex-ID: agm008923947 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K7Rb(RhO3)2
Alex-ID
agm008923947
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.42
ų
Cell a
6.3036
Å
Cell b
6.3036
Å
Cell c
11.6436
Å
α angle
87.97
°
β angle
87.97
°
γ angle
50.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Rb(RhO3)2
K
7.00 · 43.8%
Rb
1.00 · 6.3%
Rh
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-1.2041
eV/atom
Corrected total energy
-72.4013
eV
Raw total energy
-68.1876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
9.3022
Total magnetisation
3.6276
μB

Additional Information

Prototype ID

AB2C6D7_5_spg12

Decomposition

K3RhO3 Rb3RhO3 K2O Rh

Computed at

2024-05-05 02:49:31.942786

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: agm008923947).

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 agm008923947
data_agm008923947
_cell_length_a     6.30355
_cell_length_b     6.30355
_cell_length_c     11.64362
_cell_angle_alpha  87.96960
_cell_angle_beta   87.96960
_cell_angle_gamma  50.83107
_cell_volume       358.41564
_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 0.91311 0.91311 0.78379 1.00000
  K2 K 0.70303 0.70303 0.39777 1.00000
  K3 K 0.23597 0.23597 0.88944 1.00000
  K4 K 0.29697 0.29697 0.60223 1.00000
  K5 K 0.08689 0.08689 0.21621 1.00000
  K6 K 0.76403 0.76403 0.11056 1.00000
  K7 K 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.62355 0.62355 0.72999 1.00000
  Rh2 Rh 0.37645 0.37645 0.27001 1.00000
  O1 O 0.54375 0.54375 0.22231 1.00000
  O2 O 0.69948 0.69948 0.88233 1.00000
  O3 O 0.30052 0.30052 0.11767 1.00000
  O4 O 0.75971 0.75971 0.62113 1.00000
  O5 O 0.45625 0.45625 0.77769 1.00000
  O6 O 0.24029 0.24029 0.37887 1.00000
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