K5(RuO3)2

Alexandria ALEX

Alex-ID: agm005672576 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

K5(RuO3)2

Alex-ID

agm005672576

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

514.55

Å³

Cell a

6.4952

Cell b

6.4952

Cell c

13.2301

α angle

89.00

β angle

89.00

γ angle

67.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5(RuO3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0659

eV/atom

Formation energy

-1.4856

eV/atom

Corrected total energy

-146.2484

Raw total energy

-137.8209

Electronic Structure

Indirect band gap

0.0020

Direct band gap

0.0282

DOS at Fermi level

12.3615

Total magnetisation

6.0585

μB

Additional Information

Prototype ID

A2B5C6_130_spg15

Decomposition

K3RuO3 K3RuO4 Ru

Computed at

2023-06-20 10:24:12.949552

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: agm005672576).

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 agm005672576
data_agm005672576
_cell_length_a     6.49524
_cell_length_b     6.49523
_cell_length_c     13.23011
_cell_angle_alpha  89.00087
_cell_angle_beta   89.00088
_cell_angle_gamma  67.23132
_cell_volume       514.54609
_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 0.66633 0.19963 0.97829 1.00000
  K2 K 0.80037 0.33367 0.52171 1.00000
  K3 K 0.33367 0.80037 0.02171 1.00000
  K4 K 0.19963 0.66633 0.47829 1.00000
  K5 K 0.83680 0.82184 0.69125 1.00000
  K6 K 0.17816 0.16320 0.80875 1.00000
  K7 K 0.16320 0.17816 0.30875 1.00000
  K8 K 0.82184 0.83680 0.19125 1.00000
  K9 K 0.37913 0.62087 0.75000 1.00000
  K10 K 0.62087 0.37913 0.25000 1.00000
  Ru1 Ru 0.34295 0.09701 0.56672 1.00000
  Ru2 Ru 0.90299 0.65705 0.93328 1.00000
  Ru3 Ru 0.65705 0.90299 0.43328 1.00000
  Ru4 Ru 0.09701 0.34295 0.06672 1.00000
  O1 O 0.13985 0.98959 0.62975 1.00000
  O2 O 0.01041 0.86015 0.87025 1.00000
  O3 O 0.86015 0.01041 0.37025 1.00000
  O4 O 0.98959 0.13985 0.12975 1.00000
  O5 O 0.21742 0.37845 0.63108 1.00000
  O6 O 0.62155 0.78258 0.86892 1.00000
  O7 O 0.78258 0.62155 0.36892 1.00000
  O8 O 0.37845 0.21742 0.13108 1.00000
  O9 O 0.54937 0.77349 0.54872 1.00000
  O10 O 0.22651 0.45063 0.95128 1.00000
  O11 O 0.45063 0.22651 0.45128 1.00000
  O12 O 0.77349 0.54937 0.04872 1.00000

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