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Li2SiPbF8

Alexandria ALEX

Alex-ID: agm004909255 · Space group: C2/m (#12)

Basic Information

Formula
Li2SiPbF8
Alex-ID
agm004909255
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.35
ų
Cell a
4.7862
Å
Cell b
4.7953
Å
Cell c
6.9992
Å
α angle
81.90
°
β angle
81.97
°
γ angle
79.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SiPbF8
Li
2.00 · 16.7%
Si
1.00 · 8.3%
Pb
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-3.1696
eV/atom
Corrected total energy
-62.3589
eV
Raw total energy
-62.3589
eV

Electronic Structure

Indirect band gap
4.3590
eV
Direct band gap
4.4929
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_339_spg12

Decomposition

Li2SiF6 PbF2

Computed at

2023-01-01 22:26:16.814801

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: agm004909255).

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 agm004909255
data_agm004909255
_cell_length_a     4.78617
_cell_length_b     4.79534
_cell_length_c     6.99920
_cell_angle_alpha  81.90284
_cell_angle_beta   81.97002
_cell_angle_gamma  79.60453
_cell_volume       155.34821
_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
  Li1 Li 0.44786 0.44778 0.72700 1.00000
  Li2 Li 0.55214 0.55222 0.27300 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  F1 F 0.19987 0.80163 0.17764 1.00000
  F2 F 0.76779 0.76943 0.04769 1.00000
  F3 F 0.80222 0.20065 0.17706 1.00000
  F4 F 0.80013 0.19837 0.82236 1.00000
  F5 F 0.23221 0.23057 0.95231 1.00000
  F6 F 0.19778 0.79935 0.82294 1.00000
  F7 F 0.66988 0.67204 0.50504 1.00000
  F8 F 0.33012 0.32796 0.49496 1.00000
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