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Rb5SnF8

Alexandria ALEX

Alex-ID: agm006116595 · Space group: C2 (#5)

Basic Information

Formula
Rb5SnF8
Alex-ID
agm006116595
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
334.47
ų
Cell a
7.3120
Å
Cell b
7.3120
Å
Cell c
7.8874
Å
α angle
114.01
°
β angle
105.32
°
γ angle
106.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5SnF8
Rb
5.00 · 35.7%
Sn
1.00 · 7.1%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-2.8429
eV/atom
Corrected total energy
-60.0051
eV
Raw total energy
-60.0051
eV

Electronic Structure

Indirect band gap
0.0119
eV
Direct band gap
0.3541
eV
DOS at Fermi level
3.2317
Total magnetisation
0.9591
μB

Additional Information

Prototype ID

AB5C8_124_spg12

Decomposition

Rb2SnF6 RbSnF3 RbF

Computed at

2023-08-11 03:51:24.707750

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: agm006116595).

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 agm006116595
data_agm006116595
_cell_length_a     7.31201
_cell_length_b     7.31201
_cell_length_c     7.88742
_cell_angle_alpha  114.00559
_cell_angle_beta   105.32335
_cell_angle_gamma  106.02740
_cell_volume       334.46837
_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 0.88308 0.34726 0.98417 1.00000
  Rb2 Rb 0.75872 0.58510 0.59743 1.00000
  Rb3 Rb 0.36309 0.89891 0.01583 1.00000
  Rb4 Rb 0.40330 0.40330 0.00000 1.00000
  Rb5 Rb 0.98767 0.16129 0.40257 1.00000
  Sn1 Sn 0.36246 0.86246 0.50000 1.00000
  F1 F 0.12822 0.83456 0.24065 1.00000
  F2 F 0.25121 0.49435 0.32860 1.00000
  F3 F 0.57280 0.85590 0.34847 1.00000
  F4 F 0.08752 0.46578 0.78096 1.00000
  F5 F 0.68483 0.30657 0.21904 1.00000
  F6 F 0.16575 0.92262 0.67140 1.00000
  F7 F 0.59391 0.88757 0.75935 1.00000
  F8 F 0.50744 0.22434 0.65153 1.00000
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