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RuO3F

Alexandria ALEX

Alex-ID: agm005727240 · Space group: R3m (#160)

Basic Information

Formula
RuO3F
Alex-ID
agm005727240
Elements
3
Sites
5
Space group
R3m (#160)
Crystal system
trigonal
Volume
97.39
ų
Cell a
5.1548
Å
Cell b
4.9768
Å
Cell c
4.9768
Å
α angle
71.26
°
β angle
69.80
°
γ angle
110.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuO3F
Ru
1.00 · 20.0%
O
3.00 · 60.0%
F
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-1.2592
eV/atom
Corrected total energy
-31.8672
eV
Raw total energy
-29.7604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7826
Total magnetisation
1.0180
μB

Additional Information

Prototype ID

ABC3_253_spg160

Decomposition

RuO2F RuO4 RuF5

Computed at

2023-07-05 05:10:04.070380

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: agm005727240).

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 agm005727240
data_agm005727240
_cell_length_a     5.15477
_cell_length_b     4.97677
_cell_length_c     4.97677
_cell_angle_alpha  71.26458
_cell_angle_beta   69.80263
_cell_angle_gamma  110.19737
_cell_volume       97.38938
_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
  Ru1 Ru 0.16530 0.00000 1.00000 1.00000
  O1 O 0.94433 0.65055 0.00000 1.00000
  O2 O 0.94433 0.00000 0.34945 1.00000
  O3 O 0.29378 0.34945 0.65055 1.00000
  F1 F 0.52726 0.00000 0.00000 1.00000
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