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Rb9OF2

Alexandria ALEX

Alex-ID: agm101732002 · Space group: Cm (#8)

Basic Information

Formula
Rb9OF2
Alex-ID
agm101732002
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
681.49
ų
Cell a
4.4493
Å
Cell b
12.6587
Å
Cell c
12.3320
Å
α angle
94.34
°
β angle
89.94
°
γ angle
79.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb9OF2
Rb
9.00 · 75.0%
O
1.00 · 8.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-1.2069
eV/atom
Corrected total energy
-30.9898
eV
Raw total energy
-30.2875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_860_spg8

Decomposition

Rb9O2 Rb RbF

Computed at

2025-05-23 23:12:42

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: agm101732002).

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 agm101732002
data_agm101732002
_cell_length_a     4.44931
_cell_length_b     12.65867
_cell_length_c     12.33203
_cell_angle_alpha  94.33867
_cell_angle_beta   89.93515
_cell_angle_gamma  79.76671
_cell_volume       681.48582
_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 0.28877 0.17019 0.37246 1.00000
  Rb2 Rb 0.92388 0.90098 0.38307 1.00000
  Rb3 Rb 0.07159 0.60879 0.99309 1.00000
  Rb4 Rb 0.34091 0.06593 0.75870 1.00000
  Rb5 Rb 0.58033 0.59024 0.36629 1.00000
  Rb6 Rb 0.75288 0.24287 0.11896 1.00000
  Rb7 Rb 0.38674 0.97692 0.12900 1.00000
  Rb8 Rb 0.01506 0.71683 0.66520 1.00000
  Rb9 Rb 0.66790 0.41972 0.73614 1.00000
  O1 O 0.83753 0.07437 0.24856 1.00000
  F1 F 0.10594 0.54152 0.78052 1.00000
  F2 F 0.02847 0.69164 0.44799 1.00000
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