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Li2Sn5F12

Alexandria ALEX

Alex-ID: agm005652713 · Space group: C2/m (#12)

Basic Information

Formula
Li2Sn5F12
Alex-ID
agm005652713
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.15
ų
Cell a
6.8939
Å
Cell b
7.6307
Å
Cell c
7.2741
Å
α angle
100.87
°
β angle
118.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sn5F12
Li
2.00 · 10.5%
Sn
5.00 · 26.3%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-2.6670
eV/atom
Corrected total energy
-91.5615
eV
Raw total energy
-91.5615
eV

Electronic Structure

Indirect band gap
3.0870
eV
Direct band gap
3.3041
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

SnF2 LiF

Computed at

2023-06-25 22:43:42.200426

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: agm005652713).

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 agm005652713
data_agm005652713
_cell_length_a     6.89388
_cell_length_b     7.63072
_cell_length_c     7.27413
_cell_angle_alpha  100.86997
_cell_angle_beta   118.28530
_cell_angle_gamma  90.00000
_cell_volume       329.15027
_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
  Li1 Li 0.18221 0.00000 0.00000 1.00000
  Li2 Li 0.81779 1.00000 1.00000 1.00000
  Sn1 Sn 0.66645 0.35073 0.33289 1.00000
  Sn2 Sn 0.67884 0.85069 0.35769 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Sn4 Sn 0.32116 0.14931 0.64231 1.00000
  Sn5 Sn 0.33355 0.64927 0.66711 1.00000
  F1 F 0.99844 0.80908 0.99689 1.00000
  F2 F 0.84955 0.04185 0.28584 1.00000
  F3 F 0.43628 0.04185 0.28584 1.00000
  F4 F 0.85554 0.52974 0.25826 1.00000
  F5 F 0.40272 0.52974 0.25826 1.00000
  F6 F 0.49689 0.23089 0.99377 1.00000
  F7 F 0.50311 0.76911 0.00623 1.00000
  F8 F 0.14446 0.47026 0.74174 1.00000
  F9 F 0.59728 0.47026 0.74174 1.00000
  F10 F 0.15045 0.95815 0.71416 1.00000
  F11 F 0.56372 0.95815 0.71416 1.00000
  F12 F 0.00156 0.19092 0.00311 1.00000
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