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LiPb4F10

Alexandria ALEX

Alex-ID: agm006010660 · Space group: R-3m (#166)

Basic Information

Formula
LiPb4F10
Alex-ID
agm006010660
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.28
ų
Cell a
4.1849
Å
Cell b
4.1849
Å
Cell c
16.3509
Å
α angle
82.65
°
β angle
82.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPb4F10
Li
1.00 · 6.7%
Pb
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-2.6141
eV/atom
Corrected total energy
-70.1645
eV
Raw total energy
-70.1645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
7.6068
Total magnetisation
0.6145
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Li2PbF6 PbF2

Computed at

2023-08-08 08:26:59.968302

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: agm006010660).

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 agm006010660
data_agm006010660
_cell_length_a     4.18493
_cell_length_b     4.18493
_cell_length_c     16.35091
_cell_angle_alpha  82.64754
_cell_angle_beta   82.64756
_cell_angle_gamma  59.99998
_cell_volume       245.27619
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.39054 0.39054 0.82839 1.00000
  Pb2 Pb 0.79737 0.79737 0.60789 1.00000
  Pb3 Pb 0.20263 0.20263 0.39211 1.00000
  Pb4 Pb 0.60946 0.60946 0.17161 1.00000
  F1 F 0.95618 0.95618 0.13145 1.00000
  F2 F 0.14956 0.14956 0.55131 1.00000
  F3 F 0.55352 0.55352 0.33945 1.00000
  F4 F 0.34560 0.34560 0.96320 1.00000
  F5 F 0.74171 0.74171 0.77488 1.00000
  F6 F 0.65440 0.65440 0.03680 1.00000
  F7 F 0.85044 0.85044 0.44869 1.00000
  F8 F 0.25829 0.25829 0.22512 1.00000
  F9 F 0.04382 0.04382 0.86855 1.00000
  F10 F 0.44648 0.44648 0.66055 1.00000
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