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Rb4SnF8

Alexandria ALEX

Alex-ID: agm098079475 · Space group: P1 (#1)

Basic Information

Formula
Rb4SnF8
Alex-ID
agm098079475
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
333.32
ų
Cell a
6.1363
Å
Cell b
7.2918
Å
Cell c
8.0334
Å
α angle
111.88
°
β angle
88.80
°
γ angle
92.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4SnF8
Rb
4.00 · 30.8%
Sn
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-2.9598
eV/atom
Corrected total energy
-57.7146
eV
Raw total energy
-57.7146
eV

Electronic Structure

Indirect band gap
3.5659
eV
Direct band gap
3.5786
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2151
μB

Additional Information

Prototype ID

AB4C8_898_spg1

Decomposition

Rb2SnF6 RbF

Computed at

2025-06-21 14:34:36

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: agm098079475).

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 agm098079475
data_agm098079475
_cell_length_a     6.13628
_cell_length_b     7.29180
_cell_length_c     8.03336
_cell_angle_alpha  111.87637
_cell_angle_beta   88.80411
_cell_angle_gamma  92.14044
_cell_volume       333.32270
_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 0.93821 0.03738 0.26039 1.00000
  Rb2 Rb 0.31698 0.50390 0.45443 1.00000
  Rb3 Rb 0.96918 0.49966 0.96061 1.00000
  Rb4 Rb 0.98133 0.96303 0.66554 1.00000
  Sn1 Sn 0.46366 0.99854 0.96264 1.00000
  F1 F 0.42942 0.10215 0.23104 1.00000
  F2 F 0.18786 0.83044 0.92738 1.00000
  F3 F 0.02840 0.70076 0.32897 1.00000
  F4 F 0.27975 0.21872 0.96122 1.00000
  F5 F 0.64557 0.78103 0.97263 1.00000
  F6 F 0.02374 0.30246 0.59057 1.00000
  F7 F 0.73820 0.16682 0.99065 1.00000
  F8 F 0.49770 0.89512 0.69394 1.00000
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