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KRb(RuO4)2

Alexandria ALEX

Alex-ID: agm078790980 · Space group: P-1 (#2)

Basic Information

Formula
KRb(RuO4)2
Alex-ID
agm078790980
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
253.28
ų
Cell a
4.9013
Å
Cell b
5.1950
Å
Cell c
10.3135
Å
α angle
94.63
°
β angle
102.42
°
γ angle
81.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb(RuO4)2
K
1.00 · 8.3%
Rb
1.00 · 8.3%
Ru
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-1.5458
eV/atom
Corrected total energy
-78.8366
eV
Raw total energy
-73.2182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.2438
Total magnetisation
2.0488
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

RbRuO4 KRuO4

Computed at

2025-01-12 23:47:59

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: agm078790980).

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 agm078790980
data_agm078790980
_cell_length_a     4.90127
_cell_length_b     5.19497
_cell_length_c     10.31354
_cell_angle_alpha  94.63242
_cell_angle_beta   102.42415
_cell_angle_gamma  81.45549
_cell_volume       253.28289
_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
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.46214 0.42137 0.25133 1.00000
  Ru2 Ru 0.53786 0.57863 0.74867 1.00000
  O1 O 0.81366 0.32648 0.79422 1.00000
  O2 O 0.18634 0.67352 0.20578 1.00000
  O3 O 0.63858 0.79922 0.65355 1.00000
  O4 O 0.36142 0.20078 0.34645 1.00000
  O5 O 0.54213 0.24783 0.10752 1.00000
  O6 O 0.45787 0.75217 0.89248 1.00000
  O7 O 0.75798 0.54470 0.34762 1.00000
  O8 O 0.24202 0.45530 0.65238 1.00000
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