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Rb2RuOF5

Alexandria ALEX

Alex-ID: agm065985459 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Rb2RuOF5
Alex-ID
agm065985459
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
172.12
ų
Cell a
6.3028
Å
Cell b
6.3028
Å
Cell c
6.3028
Å
α angle
121.74
°
β angle
121.74
°
γ angle
87.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2RuOF5
Rb
2.00 · 22.2%
Ru
1.00 · 11.1%
O
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4779
eV/atom
Corrected total energy
-45.5728
eV
Raw total energy
-44.8705
eV

Electronic Structure

Indirect band gap
0.4197
eV
Direct band gap
0.4197
eV
DOS at Fermi level
0.4185
Total magnetisation
3.0198
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

Rb2RuOF5

Computed at

2025-01-01 01:57:04

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: agm065985459).

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 agm065985459
data_agm065985459
_cell_length_a     6.30275
_cell_length_b     6.30275
_cell_length_c     6.30275
_cell_angle_alpha  121.74265
_cell_angle_beta   121.74265
_cell_angle_gamma  87.00724
_cell_volume       172.12328
_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 0.25311 0.75311 0.50000 1.00000
  Rb2 Rb 0.75311 0.25311 0.50000 1.00000
  Ru1 Ru 0.00833 0.00833 1.00000 1.00000
  O1 O 0.20506 0.20506 0.00000 1.00000
  F1 F 0.77456 0.77456 0.55209 1.00000
  F2 F 0.22247 0.22247 0.44791 1.00000
  F3 F 0.77456 0.22247 0.00000 1.00000
  F4 F 0.22247 0.77456 0.00000 1.00000
  F5 F 0.78557 0.78557 0.00000 1.00000
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