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RbSn2F8

Alexandria ALEX

Alex-ID: agm005996533 · Space group: P-1 (#2)

Basic Information

Formula
RbSn2F8
Alex-ID
agm005996533
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.21
ų
Cell a
4.2379
Å
Cell b
7.8668
Å
Cell c
7.8076
Å
α angle
129.38
°
β angle
98.03
°
γ angle
92.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSn2F8
Sn
2.00 · 18.2%
Rb
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-2.7848
eV/atom
Corrected total energy
-50.9699
eV
Raw total energy
-50.9699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1701_spg2

Decomposition

RbSnF5 SnF3

Computed at

2023-10-17 02:06:59.335942

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: agm005996533).

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 agm005996533
data_agm005996533
_cell_length_a     4.23787
_cell_length_b     7.86680
_cell_length_c     7.80758
_cell_angle_alpha  129.38063
_cell_angle_beta   98.02880
_cell_angle_gamma  92.51430
_cell_volume       196.21325
_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
  Sn1 Sn 0.40033 0.41368 0.72510 1.00000
  Sn2 Sn 0.59967 0.58632 0.27488 1.00000
  Rb1 Rb 0.00000 0.00000 0.99999 1.00000
  F1 F 0.09194 0.56560 0.24621 1.00000
  F2 F 0.90806 0.43440 0.75376 1.00000
  F3 F 0.55092 0.70275 0.09107 1.00000
  F4 F 0.26417 0.11979 0.41733 1.00000
  F5 F 0.38740 0.65594 0.70495 1.00000
  F6 F 0.44908 0.29726 0.90891 1.00000
  F7 F 0.73583 0.88020 0.58265 1.00000
  F8 F 0.61260 0.34406 0.29504 1.00000
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