Navigation

HEAS Data Platform · Materials Science Database

Rb2SiF6

Alexandria ALEX

Alex-ID: agm097465440 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Rb2SiF6
Alex-ID
agm097465440
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
208.84
ų
Cell a
4.6144
Å
Cell b
9.6594
Å
Cell c
4.6854
Å
α angle
90.00
°
β angle
90.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SiF6
Rb
2.00 · 22.2%
Si
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4437
eV/atom
Formation energy
-3.0088
eV/atom
Corrected total energy
-42.9604
eV
Raw total energy
-42.9604
eV

Electronic Structure

Indirect band gap
0.5346
eV
Direct band gap
0.7544
eV
DOS at Fermi level
-0.1064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6_spg121

Decomposition

Rb2SiF6

Computed at

2025-04-06 22:41:51

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: agm097465440).

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 agm097465440
data_agm097465440
_cell_length_a     4.61439
_cell_length_b     9.65936
_cell_length_c     4.68541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.18597
_cell_angle_gamma  90.00000
_cell_volume       208.83704
_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 0.95407 0.15477 0.94969 1.00000
  Rb2 Rb 0.95407 0.84523 0.94969 1.00000
  Si1 Si 0.44044 0.50000 0.44101 1.00000
  F1 F 0.55442 0.36432 0.59041 1.00000
  F2 F 0.55442 0.63568 0.59041 1.00000
  F3 F 0.53457 0.50000 0.11621 1.00000
  F4 F 0.45628 0.00000 0.95444 1.00000
  F5 F 0.09622 0.50000 0.45094 1.00000
  F6 F 0.95784 0.00000 0.45245 1.00000
Get direct link