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LiPbF4

Alexandria ALEX

Alex-ID: agm002342998 · Space group: I4_1/a (#88)

Basic Information

Formula
LiPbF4
Alex-ID
agm002342998
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
160.65
ų
Cell a
5.3229
Å
Cell b
5.3299
Å
Cell c
6.7984
Å
α angle
113.02
°
β angle
112.99
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPbF4
Pb
2.00 · 16.7%
Li
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-2.6668
eV/atom
Corrected total energy
-54.6105
eV
Raw total energy
-54.6105
eV

Electronic Structure

Indirect band gap
0.0022
eV
Direct band gap
0.0022
eV
DOS at Fermi level
2.1216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

Li2PbF6 PbF2

Computed at

2019-02-27 06:38:41

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: agm002342998).

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 agm002342998
data_agm002342998
_cell_length_a     5.32293
_cell_length_b     5.32991
_cell_length_c     6.79837
_cell_angle_alpha  113.01951
_cell_angle_beta   112.99298
_cell_angle_gamma  90.13384
_cell_volume       160.65249
_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 0.12489 0.37492 0.24982 1.00000
  Pb2 Pb 0.87511 0.62508 0.75018 1.00000
  Li1 Li 0.37450 0.12442 0.74890 1.00000
  Li2 Li 0.62550 0.87558 0.25110 1.00000
  F1 F 0.46081 0.76523 0.58686 1.00000
  F2 F 0.26539 0.62713 0.08701 1.00000
  F3 F 0.87392 0.67837 0.41317 1.00000
  F4 F 0.82184 0.95981 0.08715 1.00000
  F5 F 0.53919 0.23477 0.41314 1.00000
  F6 F 0.12608 0.32163 0.58683 1.00000
  F7 F 0.17816 0.04019 0.91285 1.00000
  F8 F 0.73461 0.37287 0.91299 1.00000
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