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SnPb4F10

Alexandria ALEX

Alex-ID: agm005995708 · Space group: R-3m (#166)

Basic Information

Formula
SnPb4F10
Alex-ID
agm005995708
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
266.23
ų
Cell a
4.2242
Å
Cell b
4.2242
Å
Cell c
17.4004
Å
α angle
83.03
°
β angle
83.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPb4F10
Sn
1.00 · 6.7%
Pb
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-2.6656
eV/atom
Corrected total energy
-73.0251
eV
Raw total energy
-73.0251
eV

Electronic Structure

Indirect band gap
3.5245
eV
Direct band gap
3.6462
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

PbF2 SnF2

Computed at

2023-08-08 03:58:59.321104

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: agm005995708).

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 agm005995708
data_agm005995708
_cell_length_a     4.22416
_cell_length_b     4.22416
_cell_length_c     17.40037
_cell_angle_alpha  83.02816
_cell_angle_beta   83.02816
_cell_angle_gamma  60.00000
_cell_volume       266.23334
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.39919 0.39919 0.80242 1.00000
  Pb2 Pb 0.79977 0.79977 0.60068 1.00000
  Pb3 Pb 0.20023 0.20023 0.39932 1.00000
  Pb4 Pb 0.60081 0.60081 0.19758 1.00000
  F1 F 0.95117 0.95117 0.14649 1.00000
  F2 F 0.15003 0.15003 0.54992 1.00000
  F3 F 0.55037 0.55037 0.34890 1.00000
  F4 F 0.34914 0.34914 0.95258 1.00000
  F5 F 0.74934 0.74934 0.75197 1.00000
  F6 F 0.65086 0.65086 0.04742 1.00000
  F7 F 0.84997 0.84997 0.45008 1.00000
  F8 F 0.25066 0.25066 0.24803 1.00000
  F9 F 0.04883 0.04883 0.85351 1.00000
  F10 F 0.44963 0.44963 0.65110 1.00000
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