Navigation

HEAS Data Platform · Materials Science Database

Rb(RuO4)3

Alexandria ALEX

Alex-ID: agm044353559 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Rb(RuO4)3
Alex-ID
agm044353559
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
965.99
ų
Cell a
12.9850
Å
Cell b
12.9850
Å
Cell c
12.9850
Å
α angle
44.17
°
β angle
44.17
°
γ angle
44.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(RuO4)3
Rb
2.00 · 6.3%
Ru
6.00 · 18.8%
O
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3342
eV/atom
Corrected total energy
-219.2821
eV
Raw total energy
-202.4271
eV

Electronic Structure

Indirect band gap
0.0153
eV
Direct band gap
0.0188
eV
DOS at Fermi level
25.0856
Total magnetisation
2.5448
μB

Additional Information

Prototype ID

AB3C12_37_spg167

Decomposition

Rb(RuO4)3

Computed at

2024-09-22 02:16:37.180855

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: agm044353559).

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 agm044353559
data_agm044353559
_cell_length_a     12.98499
_cell_length_b     12.98499
_cell_length_c     12.98499
_cell_angle_alpha  44.17458
_cell_angle_beta   44.17458
_cell_angle_gamma  44.17458
_cell_volume       965.99204
_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
  Rb1 Rb 0.08869 0.08869 0.08869 1.00000
  Rb2 Rb 0.58869 0.58869 0.58869 1.00000
  Ru1 Ru 0.05472 0.28636 0.64931 1.00000
  Ru2 Ru 0.78636 0.55472 0.14931 1.00000
  Ru3 Ru 0.55472 0.14931 0.78636 1.00000
  Ru4 Ru 0.64931 0.05472 0.28636 1.00000
  Ru5 Ru 0.28636 0.64931 0.05472 1.00000
  Ru6 Ru 0.14931 0.78636 0.55472 1.00000
  O1 O 0.61892 0.18747 0.11194 1.00000
  O2 O 0.87835 0.37983 0.13556 1.00000
  O3 O 0.64526 0.00394 0.91850 1.00000
  O4 O 0.00440 0.23804 0.84012 1.00000
  O5 O 0.73804 0.50440 0.34012 1.00000
  O6 O 0.50394 0.14526 0.41850 1.00000
  O7 O 0.87983 0.37835 0.63556 1.00000
  O8 O 0.91850 0.64526 0.00394 1.00000
  O9 O 0.68747 0.11892 0.61194 1.00000
  O10 O 0.37983 0.13556 0.87835 1.00000
  O11 O 0.50440 0.34012 0.73804 1.00000
  O12 O 0.61194 0.68747 0.11892 1.00000
  O13 O 0.41850 0.50394 0.14526 1.00000
  O14 O 0.18747 0.11194 0.61892 1.00000
  O15 O 0.84012 0.00440 0.23804 1.00000
  O16 O 0.63556 0.87983 0.37835 1.00000
  O17 O 0.37835 0.63556 0.87983 1.00000
  O18 O 0.14526 0.41850 0.50394 1.00000
  O19 O 0.11892 0.61194 0.68747 1.00000
  O20 O 0.23804 0.84012 0.00440 1.00000
  O21 O 0.34012 0.73804 0.50440 1.00000
  O22 O 0.11194 0.61892 0.18747 1.00000
  O23 O 0.13556 0.87835 0.37983 1.00000
  O24 O 0.00394 0.91850 0.64526 1.00000
Get direct link