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K(RuO4)2

Alexandria ALEX

Alex-ID: agm005838176 · Space group: C2/m (#12)

Basic Information

Formula
K(RuO4)2
Alex-ID
agm005838176
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.47
ų
Cell a
5.6981
Å
Cell b
6.4090
Å
Cell c
7.0188
Å
α angle
110.97
°
β angle
90.00
°
γ angle
116.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(RuO4)2
K
1.00 · 9.1%
Ru
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.3896
eV/atom
Corrected total energy
-74.6048
eV
Raw total energy
-68.9864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
7.0002
Total magnetisation
1.0696
μB

Additional Information

Prototype ID

AB2C8_364_spg12

Decomposition

KRuO4 K(RuO4)3

Computed at

2023-09-28 08:58:25

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: agm005838176).

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 agm005838176
data_agm005838176
_cell_length_a     5.69806
_cell_length_b     6.40899
_cell_length_c     7.01878
_cell_angle_alpha  110.97472
_cell_angle_beta   90.00000
_cell_angle_gamma  116.39368
_cell_volume       210.47018
_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 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.20582 0.41164 0.69702 1.00000
  Ru2 Ru 0.79418 0.58836 0.30298 1.00000
  O1 O 0.60920 0.70646 0.22454 1.00000
  O2 O 0.90274 0.29354 0.77546 1.00000
  O3 O 0.15527 0.31054 0.42806 1.00000
  O4 O 0.84473 0.68946 0.57194 1.00000
  O5 O 0.09726 0.70646 0.22454 1.00000
  O6 O 0.39080 0.29354 0.77546 1.00000
  O7 O 0.37028 0.74056 0.81406 1.00000
  O8 O 0.62972 0.25944 0.18594 1.00000
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