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Sn2PbF6

Alexandria ALEX

Alex-ID: agm005654243 · Space group: C2/c (#15)

Basic Information

Formula
Sn2PbF6
Alex-ID
agm005654243
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
354.01
ų
Cell a
6.3770
Å
Cell b
8.0101
Å
Cell c
8.0101
Å
α angle
108.80
°
β angle
103.66
°
γ angle
103.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2PbF6
Sn
4.00 · 22.2%
Pb
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-2.5806
eV/atom
Corrected total energy
-86.9254
eV
Raw total energy
-86.9254
eV

Electronic Structure

Indirect band gap
3.3227
eV
Direct band gap
3.4427
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2341_spg15

Decomposition

PbF2 SnF2

Computed at

2023-07-12 11:16:17.797741

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: agm005654243).

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 agm005654243
data_agm005654243
_cell_length_a     6.37702
_cell_length_b     8.01013
_cell_length_c     8.01013
_cell_angle_alpha  108.80373
_cell_angle_beta   103.66233
_cell_angle_gamma  103.66231
_cell_volume       354.00600
_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 0.41047 0.49301 0.24693 1.00000
  Sn2 Sn 0.08953 0.75307 0.50699 1.00000
  Sn3 Sn 0.58953 0.50699 0.75307 1.00000
  Sn4 Sn 0.91047 0.24693 0.49301 1.00000
  Pb1 Pb 0.25000 0.90364 0.09636 1.00000
  Pb2 Pb 0.75000 0.09636 0.90364 1.00000
  F1 F 0.57441 0.22989 0.50120 1.00000
  F2 F 0.92559 0.49880 0.77011 1.00000
  F3 F 0.42559 0.77011 0.49880 1.00000
  F4 F 0.07441 0.50120 0.22989 1.00000
  F5 F 0.89312 0.06414 0.63203 1.00000
  F6 F 0.60688 0.36797 0.93586 1.00000
  F7 F 0.10688 0.93586 0.36797 1.00000
  F8 F 0.39312 0.63203 0.06414 1.00000
  F9 F 0.17500 0.19103 0.08099 1.00000
  F10 F 0.32500 0.91901 0.80897 1.00000
  F11 F 0.82500 0.80897 0.91901 1.00000
  F12 F 0.67500 0.08099 0.19103 1.00000
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