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Pb(S3F)2

Alexandria ALEX

Alex-ID: agm005672942 · Space group: C2/m (#12)

Basic Information

Formula
Pb(S3F)2
Alex-ID
agm005672942
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.49
ų
Cell a
3.9831
Å
Cell b
7.4881
Å
Cell c
7.4923
Å
α angle
96.02
°
β angle
86.90
°
γ angle
86.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb(S3F)2
Pb
1.00 · 11.1%
S
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.1688
eV/atom
Corrected total energy
-41.8333
eV
Raw total energy
-37.8526
eV

Electronic Structure

Indirect band gap
1.6998
eV
Direct band gap
2.1643
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2236_spg12

Decomposition

SF4 PbS18 PbF2

Computed at

2023-07-12 08:49:24.271698

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: agm005672942).

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 agm005672942
data_agm005672942
_cell_length_a     3.98307
_cell_length_b     7.48811
_cell_length_c     7.49235
_cell_angle_alpha  96.01769
_cell_angle_beta   86.89556
_cell_angle_gamma  86.84262
_cell_volume       221.49100
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.90407 0.55441 0.26046 1.00000
  S2 S 0.09593 0.44559 0.73954 1.00000
  S3 S 0.85010 0.68588 0.68574 1.00000
  S4 S 0.90477 0.26033 0.55445 1.00000
  S5 S 0.09523 0.73967 0.44555 1.00000
  S6 S 0.14990 0.31412 0.31426 1.00000
  F1 F 0.50022 0.87063 0.12871 1.00000
  F2 F 0.49978 0.12937 0.87129 1.00000
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