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Rb5RuO4

Alexandria ALEX

Alex-ID: agm006109331 · Space group: P4/nmm (#129)

Basic Information

Formula
Rb5RuO4
Alex-ID
agm006109331
Elements
3
Sites
20
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
685.14
ų
Cell a
8.1854
Å
Cell b
9.1545
Å
Cell c
9.1432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5RuO4
Rb
10.00 · 50.0%
Ru
2.00 · 10.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-1.3230
eV/atom
Corrected total energy
-94.3523
eV
Raw total energy
-88.7339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
9.6236
Total magnetisation
5.6109
μB

Additional Information

Prototype ID

AB4C5_591_spg129

Decomposition

Rb4RuO4 Rb3RuO3 Rb3O

Computed at

2023-10-18 06:21:20

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: agm006109331).

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 agm006109331
data_agm006109331
_cell_length_a     8.18540
_cell_length_b     9.15455
_cell_length_c     9.14324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99996
_cell_volume       685.13659
_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 0.79594 0.23141 0.26855 1.00000
  Rb2 Rb 0.79594 0.23141 0.73145 1.00000
  Rb3 Rb 0.10690 1.00000 0.50000 1.00000
  Rb4 Rb 0.79594 0.76859 0.26855 1.00000
  Rb5 Rb 0.79594 0.76859 0.73145 1.00000
  Rb6 Rb 0.20406 0.73141 0.23145 1.00000
  Rb7 Rb 0.20406 0.73141 0.76855 1.00000
  Rb8 Rb 0.89310 0.50000 0.00000 1.00000
  Rb9 Rb 0.20406 0.26859 0.76855 1.00000
  Rb10 Rb 0.20406 0.26859 0.23145 1.00000
  Ru1 Ru 0.99989 1.00000 0.00000 1.00000
  Ru2 Ru 0.00011 0.50000 0.50000 1.00000
  O1 O 0.98710 0.21153 0.00000 1.00000
  O2 O 0.01263 1.00000 0.21178 1.00000
  O3 O 0.01263 1.00000 0.78822 1.00000
  O4 O 0.98710 0.78847 0.00000 1.00000
  O5 O 0.01290 0.71153 0.50000 1.00000
  O6 O 0.98737 0.50000 0.28822 1.00000
  O7 O 0.98737 0.50000 0.71178 1.00000
  O8 O 0.01290 0.28847 0.50000 1.00000
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