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SnPbF4

Alexandria ALEX

Alex-ID: agm002270629 · Space group: C2/c (#15)

Basic Information

Formula
SnPbF4
Alex-ID
agm002270629
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.59
ų
Cell a
4.2994
Å
Cell b
7.2336
Å
Cell c
7.3420
Å
α angle
100.14
°
β angle
107.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPbF4
Pb
2.00 · 16.7%
Sn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-2.6184
eV/atom
Corrected total energy
-58.2070
eV
Raw total energy
-58.2070
eV

Electronic Structure

Indirect band gap
3.4045
eV
Direct band gap
3.5691
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_139_spg12

Decomposition

PbF2 SnF2

Computed at

2019-01-04 17:48:04

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: agm002270629).

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 agm002270629
data_agm002270629
_cell_length_a     4.29940
_cell_length_b     7.23356
_cell_length_c     7.34202
_cell_angle_alpha  100.14361
_cell_angle_beta   107.02856
_cell_angle_gamma  89.99589
_cell_volume       214.59144
_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
  Pb1 Pb 0.75000 0.25000 0.50000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.45446 0.50001 0.99997 1.00000
  Sn2 Sn 0.04554 1.00000 0.00003 1.00000
  F1 F 0.69095 0.56150 0.37231 1.00000
  F2 F 0.80905 0.93851 0.62769 1.00000
  F3 F 0.31852 0.43856 0.62756 1.00000
  F4 F 0.18148 0.06145 0.37244 1.00000
  F5 F 0.11162 0.68440 0.12448 1.00000
  F6 F 0.38838 0.81561 0.87552 1.00000
  F7 F 0.98710 0.31563 0.87541 1.00000
  F8 F 0.51289 0.18438 0.12459 1.00000
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