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SiPbF5

Alexandria ALEX

Alex-ID: agm005753530 · Space group: C2/c (#15)

Basic Information

Formula
SiPbF5
Alex-ID
agm005753530
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
228.42
ų
Cell a
9.3233
Å
Cell b
9.3232
Å
Cell c
5.0767
Å
α angle
91.72
°
β angle
91.72
°
γ angle
31.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiPbF5
Si
2.00 · 14.3%
Pb
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.3520
eV/atom
Formation energy
-2.7403
eV/atom
Corrected total energy
-70.8330
eV
Raw total energy
-70.8330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.5583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_970_spg15

Decomposition

SiPbF6 Pb SiF4

Computed at

2023-07-14 06:42:19.737285

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: agm005753530).

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 agm005753530
data_agm005753530
_cell_length_a     9.32330
_cell_length_b     9.32324
_cell_length_c     5.07671
_cell_angle_alpha  91.72352
_cell_angle_beta   91.72346
_cell_angle_gamma  31.18946
_cell_volume       228.41669
_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
  Si1 Si 0.00000 1.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.80143 0.69857 0.25000 1.00000
  Pb2 Pb 0.19857 0.30143 0.75000 1.00000
  F1 F 0.77549 0.27071 0.25490 1.00000
  F2 F 0.48964 0.68126 0.50868 1.00000
  F3 F 0.77070 0.27549 0.75490 1.00000
  F4 F 0.34011 0.15989 0.25000 1.00000
  F5 F 0.81874 0.01037 0.99132 1.00000
  F6 F 0.18126 0.98964 0.00868 1.00000
  F7 F 0.65989 0.84011 0.75000 1.00000
  F8 F 0.22928 0.72451 0.24510 1.00000
  F9 F 0.51038 0.31874 0.49132 1.00000
  F10 F 0.22451 0.72929 0.74510 1.00000
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