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RbF12

Alexandria ALEX

Alex-ID: agm087201614 · Space group: R3 (#146)

Basic Information

Formula
RbF12
Alex-ID
agm087201614
Elements
2
Sites
13
Space group
R3 (#146)
Crystal system
trigonal
Volume
220.44
ų
Cell a
6.6733
Å
Cell b
6.6733
Å
Cell c
6.6733
Å
α angle
62.20
°
β angle
62.20
°
γ angle
62.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbF12
Rb
1.00 · 7.7%
F
12.00 · 92.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7854
eV/atom
Corrected total energy
-28.2242
eV
Raw total energy
-28.2242
eV

Electronic Structure

Indirect band gap
0.4881
eV
Direct band gap
0.5556
eV
DOS at Fermi level
0.0015
Total magnetisation
0.9122
μB

Additional Information

Prototype ID

AB12_14_spg160

Decomposition

RbF11 F2

Computed at

2025-04-08 08:31:00.985398

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: agm087201614).

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 agm087201614
data_agm087201614
_cell_length_a     6.67327
_cell_length_b     6.67327
_cell_length_c     6.67327
_cell_angle_alpha  62.19502
_cell_angle_beta   62.19502
_cell_angle_gamma  62.19502
_cell_volume       220.43873
_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 0.04925 0.04925 0.04925 1.00000
  F1 F 0.21011 0.48301 0.04247 1.00000
  F2 F 0.73608 0.57074 0.94434 1.00000
  F3 F 0.48301 0.04247 0.21011 1.00000
  F4 F 0.57074 0.94434 0.73608 1.00000
  F5 F 0.04247 0.21011 0.48301 1.00000
  F6 F 0.94434 0.73608 0.57074 1.00000
  F7 F 0.21270 0.62509 0.41217 1.00000
  F8 F 0.80040 0.32179 0.60855 1.00000
  F9 F 0.62509 0.41217 0.21270 1.00000
  F10 F 0.32179 0.60855 0.80040 1.00000
  F11 F 0.41217 0.21270 0.62509 1.00000
  F12 F 0.60855 0.80040 0.32179 1.00000
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