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Rb5LiF5

Alexandria ALEX

Alex-ID: agm003672828 · Space group: C2/m (#12)

Basic Information

Formula
Rb5LiF5
Alex-ID
agm003672828
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.89
ų
Cell a
5.5979
Å
Cell b
6.8094
Å
Cell c
8.1542
Å
α angle
103.51
°
β angle
90.00
°
γ angle
114.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5LiF5
Rb
5.00 · 45.5%
Li
1.00 · 9.1%
F
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-2.5242
eV/atom
Corrected total energy
-41.6205
eV
Raw total energy
-41.6205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3491
eV
DOS at Fermi level
1.3855
Total magnetisation
0.3672
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

LiF Rb RbF

Computed at

2022-04-09 14:45:26.553646

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: agm003672828).

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 agm003672828
data_agm003672828
_cell_length_a     5.59789
_cell_length_b     6.80942
_cell_length_c     8.15420
_cell_angle_alpha  103.51215
_cell_angle_beta   90.00000
_cell_angle_gamma  114.27021
_cell_volume       273.88795
_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 0.66727 0.33455 0.31712 1.00000
  Rb2 Rb 0.67010 0.34021 0.85329 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.32990 0.65979 0.14671 1.00000
  Rb5 Rb 0.33273 0.66545 0.68288 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  F1 F 0.88170 0.76340 0.10812 1.00000
  F2 F 0.81864 0.63729 0.64386 1.00000
  F3 F 0.50000 0.00000 0.00000 1.00000
  F4 F 0.18136 0.36271 0.35614 1.00000
  F5 F 0.11830 0.23660 0.89188 1.00000
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