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Rb2F5

Alexandria ALEX

Alex-ID: agm078020008 · Space group: Cmce (#64)

Basic Information

Formula
Rb2F5
Alex-ID
agm078020008
Elements
2
Sites
14
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
267.80
ų
Cell a
6.0667
Å
Cell b
6.0667
Å
Cell c
7.4690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2F5
Rb
4.00 · 28.6%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-1.9443
eV/atom
Corrected total energy
-45.2966
eV
Raw total energy
-45.2966
eV

Electronic Structure

Indirect band gap
1.0062
eV
Direct band gap
1.0062
eV
DOS at Fermi level
-0.0561
Total magnetisation
1.9618
μB

Additional Information

Prototype ID

A2B5_695_spg64

Decomposition

RbF3 RbF

Computed at

2025-01-09 09:33:36

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: agm078020008).

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 agm078020008
data_agm078020008
_cell_length_a     6.06670
_cell_length_b     6.06670
_cell_length_c     7.46900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.04242
_cell_volume       267.80428
_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 0.89777 0.60223 0.25000 1.00000
  Rb2 Rb 0.10223 0.39777 0.75000 1.00000
  Rb3 Rb 0.60223 0.89777 0.75000 1.00000
  Rb4 Rb 0.39777 0.10223 0.25000 1.00000
  F1 F 0.90856 0.09144 0.27311 1.00000
  F2 F 0.09144 0.90856 0.72689 1.00000
  F3 F 0.59144 0.40856 0.77311 1.00000
  F4 F 0.40856 0.59144 0.22689 1.00000
  F5 F 0.81964 0.18036 0.04574 1.00000
  F6 F 0.18036 0.81964 0.95426 1.00000
  F7 F 0.68036 0.31964 0.54574 1.00000
  F8 F 0.31964 0.68036 0.45426 1.00000
  F9 F 0.00000 0.00000 0.50000 1.00000
  F10 F 0.50000 0.50000 0.00000 1.00000
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