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Rb4RuO5

Alexandria ALEX

Alex-ID: agm003658882 · Space group: I4 (#79)

Basic Information

Formula
Rb4RuO5
Alex-ID
agm003658882
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
210.89
ų
Cell a
5.7748
Å
Cell b
6.6975
Å
Cell c
6.6975
Å
α angle
79.29
°
β angle
64.46
°
γ angle
64.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4RuO5
Rb
4.00 · 40.0%
Ru
1.00 · 10.0%
O
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5759
eV/atom
Corrected total energy
-53.6959
eV
Raw total energy
-50.1844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3509
Total magnetisation
2.0004
μB

Additional Information

Prototype ID

AB4C5_255_spg79

Decomposition

Rb4RuO5

Computed at

2022-04-07 16:50:35.420311

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: agm003658882).

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 agm003658882
data_agm003658882
_cell_length_a     5.77483
_cell_length_b     6.69751
_cell_length_c     6.69751
_cell_angle_alpha  79.28857
_cell_angle_beta   64.46147
_cell_angle_gamma  64.46147
_cell_volume       210.89372
_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 0.40575 0.40420 0.81314 1.00000
  Rb2 Rb 0.80995 0.81314 0.59580 1.00000
  Rb3 Rb 0.21889 0.18686 0.40420 1.00000
  Rb4 Rb 0.62309 0.59580 0.18686 1.00000
  Ru1 Ru 0.06791 0.00000 0.00000 1.00000
  O1 O 0.93360 0.27817 0.85570 1.00000
  O2 O 0.21177 0.85570 0.72183 1.00000
  O3 O 0.78930 0.14430 0.27817 1.00000
  O4 O 0.06747 0.72183 0.14430 1.00000
  O5 O 0.38258 1.00000 1.00000 1.00000
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