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RbO2F

Alexandria ALEX

Alex-ID: agm005747653 · Space group: C2/m (#12)

Basic Information

Formula
RbO2F
Alex-ID
agm005747653
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.17
ų
Cell a
8.9578
Å
Cell b
3.8769
Å
Cell c
5.4689
Å
α angle
45.05
°
β angle
119.23
°
γ angle
96.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbO2F
Rb
1.00 · 25.0%
O
2.00 · 50.0%
F
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.7189
eV/atom
Corrected total energy
-19.1802
eV
Raw total energy
-17.7756
eV

Electronic Structure

Indirect band gap
0.1667
eV
Direct band gap
0.2340
eV
DOS at Fermi level
1.9673
Total magnetisation
2.0380
μB

Additional Information

Prototype ID

ABC2_5105_spg1

Decomposition

RbOF RbO4F

Computed at

2023-07-13 05:51:45.056281

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: agm005747653).

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 agm005747653
data_agm005747653
_cell_length_a     8.95776
_cell_length_b     3.87686
_cell_length_c     5.46889
_cell_angle_alpha  45.04846
_cell_angle_beta   119.23177
_cell_angle_gamma  96.84769
_cell_volume       109.17273
_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 0.11251 0.13517 0.32017 1.00000
  O1 O 0.65500 0.58472 0.78333 1.00000
  O2 O 0.56968 0.68665 0.85810 1.00000
  F1 F 0.11281 0.13485 0.82059 1.00000
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