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RbF5

Alexandria ALEX

Alex-ID: agm005545489 · Space group: C2/c (#15)

Basic Information

Formula
RbF5
Alex-ID
agm005545489
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
193.76
ų
Cell a
4.3411
Å
Cell b
5.9464
Å
Cell c
10.9333
Å
α angle
110.08
°
β angle
76.35
°
γ angle
133.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbF5
Rb
2.00 · 16.7%
F
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-1.3312
eV/atom
Corrected total energy
-32.1156
eV
Raw total energy
-32.1156
eV

Electronic Structure

Indirect band gap
0.9667
eV
Direct band gap
0.9857
eV
DOS at Fermi level
-0.0638
Total magnetisation
-0.0268
μB

Additional Information

Prototype ID

AB5_631_spg15

Decomposition

RbF5

Computed at

2023-05-29 05:03:24.967438

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: agm005545489).

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 agm005545489
data_agm005545489
_cell_length_a     4.34111
_cell_length_b     5.94636
_cell_length_c     10.93326
_cell_angle_alpha  110.07873
_cell_angle_beta   76.35113
_cell_angle_gamma  133.03262
_cell_volume       193.76040
_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 0.63206 0.81674 0.25013 1.00000
  Rb2 Rb 0.36794 0.18326 0.74987 1.00000
  F1 F 0.69191 0.34666 0.25018 1.00000
  F2 F 0.30809 0.65334 0.74982 1.00000
  F3 F 0.08469 0.53823 0.92654 1.00000
  F4 F 0.91540 0.45389 0.42663 1.00000
  F5 F 0.91531 0.46177 0.07346 1.00000
  F6 F 0.08460 0.54611 0.57337 1.00000
  F7 F 0.77857 0.88650 0.97744 1.00000
  F8 F 0.22176 0.10798 0.47742 1.00000
  F9 F 0.22143 0.11350 0.02256 1.00000
  F10 F 0.77824 0.89202 0.52258 1.00000
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