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RbRuO3

Alexandria ALEX

Alex-ID: agm070993635 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
RbRuO3
Alex-ID
agm070993635
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,055.41
ų
Cell a
10.1814
Å
Cell b
10.1814
Å
Cell c
10.1814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbRuO3
Rb
4.00 · 20.0%
Ru
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3255
eV/atom
Formation energy
-1.3124
eV/atom
Corrected total energy
-126.7200
eV
Raw total energy
-118.2925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1502
Total magnetisation
4.0003
μB

Additional Information

Prototype ID

ABC3_10380_spg212

Decomposition

Rb2RuO4 RuO2

Computed at

2024-08-07 04:49:54.788516

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: agm070993635).

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 agm070993635
data_agm070993635
_cell_length_a     10.18139
_cell_length_b     10.18139
_cell_length_c     10.18139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1055.41131
_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 0.12500 0.12500 0.12500 1.00000
  Rb2 Rb 0.37500 0.87500 0.62500 1.00000
  Rb3 Rb 0.87500 0.62500 0.37500 1.00000
  Rb4 Rb 0.62500 0.37500 0.87500 1.00000
  Ru1 Ru 0.62500 0.62500 0.62500 1.00000
  Ru2 Ru 0.87500 0.37500 0.12500 1.00000
  Ru3 Ru 0.37500 0.12500 0.87500 1.00000
  Ru4 Ru 0.12500 0.87500 0.37500 1.00000
  O1 O 0.12500 0.75374 0.49626 1.00000
  O2 O 0.37500 0.24626 0.99626 1.00000
  O3 O 0.87500 0.25374 0.00374 1.00000
  O4 O 0.62500 0.74626 0.50374 1.00000
  O5 O 0.49626 0.12500 0.75374 1.00000
  O6 O 0.99626 0.37500 0.24626 1.00000
  O7 O 0.00374 0.87500 0.25374 1.00000
  O8 O 0.50374 0.62500 0.74626 1.00000
  O9 O 0.75374 0.49626 0.12500 1.00000
  O10 O 0.24626 0.99626 0.37500 1.00000
  O11 O 0.25374 0.00374 0.87500 1.00000
  O12 O 0.74626 0.50374 0.62500 1.00000
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